[2-[(8S,9R,10S,13S,14S,17R)-9-chloranyl-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-17-pentoxycarbonyloxy-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,17R)-9-chloranyl-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-17-pentoxycarbonyloxy-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,17R)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-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,17R)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-17-[oxo(pentoxy)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,17R)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-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,17R)-17-amoxycarbonyloxy-9-chloro-11-hydroxy-3-keto-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C34H43ClO9S MolecularWeight: 663.21782

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC(=O)OC1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C(=O)COS(=O)(=O)C5=CC=C(C=C5)C

Isomeric SMILES

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

InChI

InChI=1S/C34H43ClO9S/c1-5-6-7-18-42-30(39)44-33(29(38)21-43-45(40,41)25-11-8-22(2)9-12-25)17-15-26-27-13-10-23-19-24(36)14-16-31(23,3)34(27,35)28(37)20-32(26,33)4/h8-9,11-12,14,16,19,26-28,37H,5-7,10,13,15,17-18,20-21H2,1-4H3/t26-,27-,28?,31-,32-,33-,34-/m0/s1