2-[2-[10,13-dimethyl-11,16,17-tris(oxidanyl)-3-oxidanylidene-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-oxidanyl-2-oxidanylidene-ethyl]benzoic acid

Systemtic Name: 2-[2-[10,13-dimethyl-11,16,17-tris(oxidanyl)-3-oxidanylidene-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-1-oxidanyl-2-oxidanylidene-ethyl]benzoic acid Openeye Name: 2-[1-hydroxy-2-oxo-2-(11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)ethyl]benzoic acid CAS Name: 2-[1-hydroxy-2-oxo-2-(11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)ethyl]benzoic acid IUPAC Name: 2-[1-hydroxy-2-oxo-2-(11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)ethyl]benzoic acid Traditional Name: 2-[1-hydroxy-2-keto-2-(11,16,17-trihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)ethyl]benzoic acid Formula: C28H30O8 MolecularWeight: 494.533

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC(C3C(C1=CC(C2(C(=O)C(C4=CC=CC=C4C(=O)O)O)O)O)CCC5=CC(=O)C=CC35C)O

Isomeric SMILES

CC12CC(C3C(C1=CC(C2(C(=O)C(C4=CC=CC=C4C(=O)O)O)O)O)CCC5=CC(=O)C=CC35C)O

InChI

InChI=1S/C28H30O8/c1-26-10-9-15(29)11-14(26)7-8-18-19-12-21(31)28(36,27(19,2)13-20(30)22(18)26)24(33)23(32)16-5-3-4-6-17(16)25(34)35/h3-6,9-12,18,20-23,30-32,36H,7-8,13H2,1-2H3,(H,34,35)