[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-5-(2,2-dimethylpropoxycarbothioylsulfanyl)-5-oxidanylidene-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

Systemtic Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-5-(2,2-dimethylpropoxycarbothioylsulfanyl)-5-oxidanylidene-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate Openeye Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetoxy-17-[(1R)-4-(2,2-dimethylpropoxycarbothioylsulfanyl)-1-methyl-4-oxo-butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate CAS Name: acetic acid [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-5-[[2,2-dimethylpropoxy(sulfanylidene)methyl]thio]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-5-(2,2-dimethylpropoxycarbothioylsulfanyl)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate Traditional Name: acetic acid [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetoxy-17-[(1R)-4-keto-1-methyl-4-(neopentyloxycarbothioylthio)butyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C36H56O8S2 MolecularWeight: 680.95504

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)SC(=S)OCC(C)(C)C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)OC(=O)C)C

Isomeric SMILES

C[C@H](CCC(=O)SC(=S)OCC(C)(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C36H56O8S2/c1-20(10-13-31(40)46-33(45)41-19-34(5,6)7)26-11-12-27-32-28(18-30(36(26,27)9)44-23(4)39)35(8)15-14-25(42-21(2)37)16-24(35)17-29(32)43-22(3)38/h20,24-30,32H,10-19H2,1-9H3/t20-,24+,25-,26-,27+,28+,29-,30+,32+,35+,36-/m1/s1