methyl (6S,6aS,8S,9R)-6-(3-ethoxy-5-nitro-4-oxidanyl-phenyl)-9-methyl-7-oxidanylidene-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

Systemtic Name: methyl (6S,6aS,8S,9R)-6-(3-ethoxy-5-nitro-4-oxidanyl-phenyl)-9-methyl-7-oxidanylidene-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate Openeye Name: methyl (6S,6aS,8S,9R)-6-(3-ethoxy-4-hydroxy-5-nitro-phenyl)-9-methyl-7-oxo-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate CAS Name: (6S,6aS,8S,9R)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-methyl-7-oxo-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylic acid methyl ester IUPAC Name: methyl (6S,6aS,8S,9R)-6-(3-ethoxy-4-hydroxy-5-nitrophenyl)-9-methyl-7-oxo-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate Traditional Name: (6S,6aS,8S,9R)-6-(3-ethoxy-4-hydroxy-5-nitro-phenyl)-7-keto-9-methyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylic acid methyl ester Formula: C24H25N3O7 MolecularWeight: 467.4712

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=CC(=C1O)[N+](=O)[O-])C2C3C(=CC(C(C3=O)C(=O)OC)C)NC4=CC=CC=C4N2

Isomeric SMILES

CCOC1=CC(=CC(=C1O)[N+](=O)[O-])[C@@H]2[C@H]3C(=C[C@H]([C@@H](C3=O)C(=O)OC)C)NC4=CC=CC=C4N2

InChI

InChI=1S/C24H25N3O7/c1-4-34-18-11-13(10-17(22(18)28)27(31)32)21-20-16(25-14-7-5-6-8-15(14)26-21)9-12(2)19(23(20)29)24(30)33-3/h5-12,19-21,25-26,28H,4H2,1-3H3/t12-,19+,20-,21-/m1/s1