3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-methoxy-4-oxidanyl-phenyl)-1,3,7,10-tetrakis(oxidanylidene)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid

Systemtic Name: 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-methoxy-4-oxidanyl-phenyl)-1,3,7,10-tetrakis(oxidanylidene)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid Openeye Name: 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxy-phenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid CAS Name: 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid IUPAC Name: 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid Traditional Name: 3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2-methoxy-phenyl)-1,3,7,10-tetraketo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphth[2,3-e]isoindol-2-yl]benzoic acid Formula: C42H33NO8 MolecularWeight: 679.71332

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)O)C2C3=CCC4C(C3CC5C2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=CC(=C8)C(=O)O

Isomeric SMILES

COC1=C(C=CC(=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=CC(=C8)C(=O)O

InChI

InChI=1S/C42H33NO8/c1-51-34-20-27(44)15-16-29(34)37-28-17-18-30-36(40(48)43(39(30)47)26-14-8-11-24(19-26)41(49)50)32(28)21-33-38(46)31(23-9-4-2-5-10-23)22-35(45)42(33,37)25-12-6-3-7-13-25/h2-17,19-20,22,30,32-33,36-37,44H,18,21H2,1H3,(H,49,50)/t30-,32+,33-,36-,37+,42-/m0/s1