[2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-methylbenzenesulfonate

Systemtic Name: [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloranyl-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 4-methylbenzenesulfonate Openeye Name: [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[oxo(propoxy)methoxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name: [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-3-keto-10,13,16-trimethyl-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C33H41ClO9S MolecularWeight: 649.19124

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)C(=O)COS(=O)(=O)C5=CC=C(C=C5)C

Isomeric SMILES

CCCOC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(CC([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)C(=O)COS(=O)(=O)C5=CC=C(C=C5)C

InChI

InChI=1S/C33H41ClO9S/c1-6-15-41-29(38)43-33(28(37)19-42-44(39,40)24-10-7-20(2)8-11-24)21(3)16-26-25-12-9-22-17-23(35)13-14-30(22,4)32(25,34)27(36)18-31(26,33)5/h7-8,10-11,13-14,17,21,25-27,36H,6,9,12,15-16,18-19H2,1-5H3/t21-,25+,26+,27?,30+,31+,32+,33+/m1/s1