[2-oxidanylidene-2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-acetyloxybenzoate

Systemtic Name: [2-oxidanylidene-2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-acetyloxybenzoate Openeye Name: [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 2-acetoxybenzoate CAS Name: 2-acetyloxybenzoic acid [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name: [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetyloxybenzoate Traditional Name: 2-acetoxybenzoic acid [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C31H36O8 MolecularWeight: 536.61274

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C5=CC=CC=C5OC(=O)C)O

Isomeric SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C5=CC=CC=C5OC(=O)C)O

InChI

InChI=1S/C31H36O8/c1-17-13-21-22-10-12-31(37,26(35)16-38-28(36)20-7-5-6-8-25(20)39-18(2)32)30(22,4)15-24(34)27(21)29(3)11-9-19(33)14-23(17)29/h5-9,11,14,17,21-22,24,27,34,37H,10,12-13,15-16H2,1-4H3/t17-,21-,22-,24-,27+,29-,30-,31-/m0/s1