[(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-12-(phenylcarbonyloxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate

Systemtic Name: [(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-12-(phenylcarbonyloxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate Openeye Name: [(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-benzoyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate CAS Name: benzoic acid [(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-benzoyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl] ester IUPAC Name: [(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-benzoyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl] benzoate Traditional Name: benzoic acid [(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-benzoyloxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl] ester Formula: C38H46O5 MolecularWeight: 582.76884

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCOC(=O)C1=CC=CC=C1)C2CCC3C2(C(CC4C3CCC5=CC(=O)CCC45C)OC(=O)C6=CC=CC=C6)C

Isomeric SMILES

C[C@H](CCCOC(=O)C1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)OC(=O)C6=CC=CC=C6)C

InChI

InChI=1S/C38H46O5/c1-25(11-10-22-42-35(40)26-12-6-4-7-13-26)31-18-19-32-30-17-16-28-23-29(39)20-21-37(28,2)33(30)24-34(38(31,32)3)43-36(41)27-14-8-5-9-15-27/h4-9,12-15,23,25,30-34H,10-11,16-22,24H2,1-3H3/t25-,30+,31-,32+,33+,34+,37+,38-/m1/s1