(6S,6aR,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-5-nitro-4-oxidanyl-phenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

Systemtic Name: (6S,6aR,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-5-nitro-4-oxidanyl-phenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Openeye Name: (6S,6aR,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitro-phenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one CAS Name: (6S,6aR,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one IUPAC Name: (6S,6aR,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Traditional Name: (6S,6aR,9R)-9-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxy-5-nitro-phenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one Formula: C29H29N3O7 MolecularWeight: 531.55646

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC(=C1O)[N+](=O)[O-])C2C3C(=O)CC(C=C3NC4=CC=CC=C4N2)C5=C(C=CC(=C5)OC)OC

Isomeric SMILES

CCOC1=CC(=CC(=C1O)[N+](=O)[O-])[C@@H]2[C@H]3C(=O)C[C@H](C=C3NC4=CC=CC=C4N2)C5=C(C=CC(=C5)OC)OC

InChI

InChI=1S/C29H29N3O7/c1-4-39-26-14-17(12-23(29(26)34)32(35)36)28-27-22(30-20-7-5-6-8-21(20)31-28)11-16(13-24(27)33)19-15-18(37-2)9-10-25(19)38-3/h5-12,14-16,27-28,30-31,34H,4,13H2,1-3H3/t16-,27+,28+/m0/s1