148124
  -OEChem-08092309012D

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M  END
> <PUBCHEM_COMPOUND_CID>
148124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMEAAAAaIACBQAAAHgAQCAAAD3zhmAYyCILABgCIAqDSGAKCAAAkAAAIiIFIDMkLNj6AtRmOcQhn9gEbuYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==

> <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-1,9,12-trihydroxy-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-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-3-phenylpropoxy]-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-1,9,12-trihydroxy-15-[(2<I>R</I>,3<I>S</I>)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-3-phenyl-propanoyl]oxy-1,9,12-tris(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-1,9,12-trihydroxy-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/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZDZOTLJHXYCWBA-VCVYQWHSSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
807.34660536

> <PUBCHEM_MOLECULAR_FORMULA>
C43H53NO14

> <PUBCHEM_MOLECULAR_WEIGHT>
807.9

> <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)O)C)O

> <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)O)C)O

> <PUBCHEM_CACTVS_TPSA>
224

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
807.34660536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <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>
41  12  5
44  15  5
16  59  5
18  29  6
19  60  5
17  2  5
20  3  5
21  4  6
40  42  8
40  43  8
42  45  8
43  46  8
45  47  8
46  47  8
48  49  8
48  50  8
49  52  8
22  5  6
50  53  8
52  54  8
53  54  8
30  7  6
31  8  5

$$$$
