[2-[(2-methoxy-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: [2-[(2-methoxy-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-(2-methoxy-4-nitro-anilino)-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-keto-2-(2-methoxy-4-nitro-anilino)ethyl] ester Formula: C20H24N2O7 MolecularWeight: 404.41376

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

COC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)O

InChI

InChI=1S/C20H24N2O7/c1-28-16-5-14(22(26)27)2-3-15(16)21-17(23)10-29-18(24)19-6-12-4-13(7-19)9-20(25,8-12)11-19/h2-3,5,12-13,25H,4,6-11H2,1H3,(H,21,23)/t12-,13+,19?,20?