36314
  -OEChem-08092309012D

113119  0     1  0  0  0  0  0999 V2000
    5.1483   -5.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178   -4.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -3.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4821   -1.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -3.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446   -0.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -1.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875    0.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6038   -5.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4245   -2.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3628    1.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017    1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2593    5.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    3.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -3.2398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3274   -4.2703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2517   -2.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5059   -4.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0994   -2.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4821   -1.9332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4156   -3.4784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5436   -4.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -5.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -1.0094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8804   -0.2284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9172    0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102   -0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6259   -5.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0019   -3.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560   -5.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755   -4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358    2.1518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0963    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5717   -3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530   -4.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770    3.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1453   -4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7266   -5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228   -5.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    4.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522    4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    4.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8983    5.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792    3.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    5.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    4.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    5.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    5.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -3.5651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -5.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773   -2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -3.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -4.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -5.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -5.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   -4.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297   -1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7099   -0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -1.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -2.2372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905   -3.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726   -0.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959   -0.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    0.7003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7982    0.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8091   -0.5513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -0.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7921   -1.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2935    1.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5487    1.6240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860    0.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -5.4107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406   -6.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4163   -6.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    1.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8337   -3.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353   -4.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165    3.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7630   -4.6896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646   -6.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622    1.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784   -6.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    2.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6105    2.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264    4.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    4.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719    6.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3367    5.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0397    3.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7659    6.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    3.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011    6.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    5.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
 17  2  1  1  0  0  0
  2 36  1  0  0  0  0
 20  3  1  1  0  0  0
  3 37  1  0  0  0  0
 21  4  1  6  0  0  0
  4 84  1  0  0  0  0
 22  5  1  6  0  0  0
  5 85  1  0  0  0  0
 30  6  1  6  0  0  0
  6 39  1  0  0  0  0
  7 26  2  0  0  0  0
 31  8  1  1  0  0  0
  8 40  1  0  0  0  0
  9 36  2  0  0  0  0
 10 37  2  0  0  0  0
 11 39  2  0  0  0  0
 12 40  2  0  0  0  0
 42 13  1  1  0  0  0
 13101  1  0  0  0  0
 14 53  2  0  0  0  0
 46 15  1  1  0  0  0
 15 53  1  0  0  0  0
 15103  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 63  1  1  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 29  1  6  0  0  0
 19 23  1  0  0  0  0
 19 64  1  1  0  0  0
 20 21  1  0  0  0  0
 20 65  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 28  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  0  0  0  0
 32 35  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 36 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 92  1  0  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 44 47  1  0  0  0  0
 44 96  1  0  0  0  0
 45 48  2  0  0  0  0
 45 97  1  0  0  0  0
 46 50  1  0  0  0  0
 46 98  1  0  0  0  0
 47 49  2  0  0  0  0
 47 99  1  0  0  0  0
 48 49  1  0  0  0  0
 48100  1  0  0  0  0
 49102  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 51104  1  0  0  0  0
 52 55  2  0  0  0  0
 52105  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  2  0  0  0  0
 54106  1  0  0  0  0
 55 57  1  0  0  0  0
 55107  1  0  0  0  0
 56 58  2  0  0  0  0
 56 59  1  0  0  0  0
 57108  1  0  0  0  0
 58 60  1  0  0  0  0
 58109  1  0  0  0  0
 59 61  2  0  0  0  0
 59110  1  0  0  0  0
 60 62  2  0  0  0  0
 60111  1  0  0  0  0
 61 62  1  0  0  0  0
 61112  1  0  0  0  0
 62113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36314

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1790

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMGCAAAaIACBUAAAHgAQCAAAD3zhmAYyCILABgCIAqHSGAKCAAAkAAAIiIFIDMgLNj6AtR2GcQhn9gGbqYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-1-oxo-3-phenylpropoxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>S</I>)-4,12-diacetyloxy-15-[(2<I>R</I>,3<I>S</I>)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0<SUP>3,10</SUP>.0<SUP>4,7</SUP>]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,17,17-tetramethyl-1,9-bis(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenyl-propanoyl]oxy-1,9-dihydroxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RCINICONZNJXQF-MZXODVADSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
853.33095530

> <PUBCHEM_MOLECULAR_FORMULA>
C47H51NO14

> <PUBCHEM_MOLECULAR_WEIGHT>
853.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
221

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
853.33095530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
42  13  5
46  15  5
16  63  5
18  29  6
19  64  5
17  2  5
20  3  5
21  4  6
41  44  8
41  45  8
44  47  8
45  48  8
47  49  8
48  49  8
22  5  6
50  51  8
50  52  8
51  54  8
52  55  8
54  57  8
55  57  8
56  58  8
56  59  8
58  60  8
59  61  8
30  6  6
60  62  8
61  62  8
31  8  5

$$$$
