[(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate; (8S,13S,14S,17S)-13-methyl-17-oxidanyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile

Systemtic Name: [(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate; (8S,13S,14S,17S)-13-methyl-17-oxidanyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile Openeye Name: [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate; (8S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile CAS Name: (8S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile; pentanoic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate; (8S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile Traditional Name: (8S,13S,14S,17S)-17-hydroxy-3-keto-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile; valeric acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester Formula: C42H55NO5 MolecularWeight: 653.8898

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C.CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(C#N)O

Isomeric SMILES

CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C.C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#N)O

InChI

InChI=1S/C23H32O3.C19H23NO2/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2;1-18-8-6-15-14-5-3-13(21)10-12(14)2-4-16(15)17(18)7-9-19(18,22)11-20/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3;10,16-17,22H,2-9H2,1H3/t18-,19-,20+,21+,23+;16-,17+,18+,19-/m11/s1