9854073
  -OEChem-08092309022D

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M  END
> <PUBCHEM_COMPOUND_CID>
9854073

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMEAAAAaIACBQAAAHgAQCAAAD3zhmAYyCILABgCIAqDSGAKCAAAkAAAIiIFIDMkLNj6AtR2OcQhn9gEbqYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetoxy-15-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1-hydroxy-9,12-dimethoxy-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-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropoxy]-9,12-dimethoxy-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-acetyloxy-1-hydroxy-15-[(2<I>R</I>,3<I>S</I>)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-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-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-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-acetyloxy-9,12-dimethoxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-3-phenyl-propanoyl]oxy-1-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-acetoxy-15-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1-hydroxy-11-keto-9,12-dimethoxy-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/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BMQGVNUXMIRLCK-OAGWZNDDSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
835.37790549

> <PUBCHEM_MOLECULAR_FORMULA>
C45H57NO14

> <PUBCHEM_MOLECULAR_WEIGHT>
835.9

> <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)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC

> <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)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
835.37790549

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
60

> <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>
43  12  5
46  15  5
16  61  5
18  29  6
19  62  5
17  2  5
20  3  5
22  4  6
42  44  8
42  45  8
44  47  8
45  48  8
47  49  8
48  49  8
21  5  6
50  51  8
50  52  8
51  54  8
52  55  8
54  56  8
55  56  8
30  6  6
31  8  5

$$$$
