[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-methylbenzenesulfonate Openeye Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-17-carbethoxyoxy-11-hydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C31H40O9S MolecularWeight: 588.7089

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)COS(=O)(=O)C5=CC=C(C=C5)C

Isomeric SMILES

CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COS(=O)(=O)C5=CC=C(C=C5)C

InChI

InChI=1S/C31H40O9S/c1-5-38-28(35)40-31(26(34)18-39-41(36,37)22-9-6-19(2)7-10-22)15-13-24-23-11-8-20-16-21(32)12-14-29(20,3)27(23)25(33)17-30(24,31)4/h6-7,9-10,16,23-25,27,33H,5,8,11-15,17-18H2,1-4H3/t23-,24-,25-,27+,29-,30-,31-/m0/s1