[(3S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-3,8,14,17-tetrakis(oxidanyl)-12-(phenylcarbonyloxy)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-10-yl]methyl benzoate

Systemtic Name: [(3S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-13-methyl-3,8,14,17-tetrakis(oxidanyl)-12-(phenylcarbonyloxy)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-10-yl]methyl benzoate Openeye Name: [(3S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-acetoxyethyl]-12-benzoyloxy-3,8,14,17-tetrahydroxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-10-yl]methyl benzoate CAS Name: benzoic acid [(3S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-12-benzoyloxy-3,8,14,17-tetrahydroxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-10-yl]methyl ester IUPAC Name: [(3S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-12-benzoyloxy-3,8,14,17-tetrahydroxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-10-yl]methyl benzoate Traditional Name: benzoic acid [(3S,8S,9R,10S,12R,13R,14R,17S)-17-[(1S)-1-acetoxyethyl]-12-benzoyloxy-3,8,14,17-tetrahydroxy-13-methyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-10-yl]methyl ester Formula: C37H44O10 MolecularWeight: 648.73926

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)COC(=O)C5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)C)O)O)OC(=O)C

Isomeric SMILES

C[C@@H]([C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)COC(=O)C5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)C)O)O)OC(=O)C

InChI

InChI=1S/C37H44O10/c1-23(46-24(2)38)35(42)18-19-37(44)33(35,3)30(47-32(41)26-12-8-5-9-13-26)21-29-34(22-45-31(40)25-10-6-4-7-11-25)16-15-28(39)20-27(34)14-17-36(29,37)43/h4-14,23,28-30,39,42-44H,15-22H2,1-3H3/t23-,28-,29+,30+,33+,34+,35+,36-,37+/m0/s1