[2-[11-(4-dimethylaminophenyl)-13-methyl-17-oxidanyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] thiocyanate

Systemtic Name: [2-[11-(4-dimethylaminophenyl)-13-methyl-17-oxidanyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] thiocyanate Openeye Name: [2-[11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] thiocyanate CAS Name: thiocyanic acid [2-[11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name: [2-[11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] thiocyanate Traditional Name: thiocyanic acid [2-[11-(4-dimethylaminophenyl)-17-hydroxy-3-keto-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C29H34N2O3S MolecularWeight: 490.65686

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C(=O)CSC#N)O)C5=CC=C(C=C5)N(C)C

Isomeric SMILES

CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C(=O)CSC#N)O)C5=CC=C(C=C5)N(C)C

InChI

InChI=1S/C29H34N2O3S/c1-28-15-24(18-4-7-20(8-5-18)31(2)3)27-22-11-9-21(32)14-19(22)6-10-23(27)25(28)12-13-29(28,34)26(33)16-35-17-30/h4-5,7-8,14,23-25,34H,6,9-13,15-16H2,1-3H3