4-[(6R,6aR,9S)-6-(4-methoxycarbonylphenyl)-7-oxidanylidene-9-phenyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[(6R,6aR,9S)-6-(4-methoxycarbonylphenyl)-7-oxidanylidene-9-phenyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxidanylidene-butanoic acid Openeye Name: 4-[(6R,6aR,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxo-butanoic acid CAS Name: 4-[(6R,6aR,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid IUPAC Name: 4-[(6R,6aR,9S)-6-(4-methoxycarbonylphenyl)-7-oxo-9-phenyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid Traditional Name: 4-[(6R,6aR,9S)-6-(4-carbomethoxyphenyl)-7-keto-9-phenyl-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-keto-butyric acid Formula: C31H28N2O6 MolecularWeight: 524.56382

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2C3C(=O)CC(C=C3NC4=CC=CC=C4N2C(=O)CCC(=O)O)C5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)[C@H]2[C@H]3C(=O)C[C@@H](C=C3NC4=CC=CC=C4N2C(=O)CCC(=O)O)C5=CC=CC=C5

InChI

InChI=1S/C31H28N2O6/c1-39-31(38)21-13-11-20(12-14-21)30-29-24(17-22(18-26(29)34)19-7-3-2-4-8-19)32-23-9-5-6-10-25(23)33(30)27(35)15-16-28(36)37/h2-14,17,22,29-30,32H,15-16,18H2,1H3,(H,36,37)/t22-,29-,30+/m1/s1