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

Systemtic Name: [2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-methylbenzenesulfonate Openeye Name: [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name: [2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-methoxycarbonyloxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[(8S,9S,10R,13S,14S,17R)-17-carbomethoxyoxy-11-hydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C30H36O9S MolecularWeight: 572.66644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)[C@]2(CC[C@@H]3[C@@]2(CC([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)OC(=O)OC

InChI

InChI=1S/C30H36O9S/c1-18-5-8-21(9-6-18)40(35,36)38-17-25(33)30(39-27(34)37-4)14-12-23-22-10-7-19-15-20(31)11-13-28(19,2)26(22)24(32)16-29(23,30)3/h5-6,8-9,11,13,15,22-24,26,32H,7,10,12,14,16-17H2,1-4H3/t22-,23-,24?,26+,28-,29-,30-/m0/s1