[2-[10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylethanoate

Systemtic Name: [2-[10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylethanoate Openeye Name: [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate CAS Name: 2-[[3,6-bis(dimethylamino)-9-acridinyl]thio]acetic acid [2-(11,17-dihydroxy-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-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate Traditional Name: 2-[[3,6-bis(dimethylamino)acridin-9-yl]thio]acetic acid [2-(11,17-dihydroxy-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: C40H47N3O6S MolecularWeight: 697.88268

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC(C3C(C1CCC2(C(=O)COC(=O)CSC4=C5C=CC(=CC5=NC6=C4C=CC(=C6)N(C)C)N(C)C)O)CCC7=CC(=O)C=CC37C)O

Isomeric SMILES

CC12CC(C3C(C1CCC2(C(=O)COC(=O)CSC4=C5C=CC(=CC5=NC6=C4C=CC(=C6)N(C)C)N(C)C)O)CCC7=CC(=O)C=CC37C)O

InChI

InChI=1S/C40H47N3O6S/c1-38-15-13-26(44)17-23(38)7-10-27-30-14-16-40(48,39(30,2)20-33(45)36(27)38)34(46)21-49-35(47)22-50-37-28-11-8-24(42(3)4)18-31(28)41-32-19-25(43(5)6)9-12-29(32)37/h8-9,11-13,15,17-19,27,30,33,36,45,48H,7,10,14,16,20-22H2,1-6H3