[(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

Systemtic Name: [(8R,9S,13S,14S,16R,17R)-13-methyl-16,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate Openeye Name: [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate CAS Name: benzoic acid [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate Traditional Name: benzoic acid [(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester Formula: C25H28O4 MolecularWeight: 392.48742

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H28O4/c1-25-12-11-19-18-10-8-17(29-24(28)15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)14-22(26)23(25)27/h2-6,8,10,13,19-23,26-27H,7,9,11-12,14H2,1H3/t19-,20-,21+,22-,23+,25+/m1/s1