[(3R,6R)-6-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxidanylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-yl] benzoate

Systemtic Name: [(3R,6R)-6-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxidanylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-yl] benzoate Openeye Name: [(1R,4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetoxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl] benzoate CAS Name: benzoic acid [(3R,6R)-6-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] ester IUPAC Name: [(3R,6R)-6-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate Traditional Name: benzoic acid [(1R,4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetoxy-7-keto-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl] ester Formula: C36H52O5 MolecularWeight: 564.79508

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)OC(=O)C)C)C)OC(=O)C5=CC=CC=C5

Isomeric SMILES

C[C@H](CC[C@H](C(C)C)OC(=O)C1=CC=CC=C1)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)C[C@@H]5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C

InChI

InChI=1S/C36H52O5/c1-22(2)32(41-34(39)25-10-8-7-9-11-25)15-12-23(3)28-13-14-29-33-30(17-19-36(28,29)6)35(5)18-16-27(40-24(4)37)20-26(35)21-31(33)38/h7-11,22-23,26-30,32-33H,12-21H2,1-6H3/t23-,26-,27+,28-,29+,30+,32-,33+,35+,36-/m1/s1