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

Systemtic Name: [2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-(4,5-dimethyl-2-nitro-anilino)-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-(4,5-dimethyl-2-nitro-anilino)-2-keto-ethyl] ester Formula: C21H26N2O6 MolecularWeight: 402.44094

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)O

InChI

InChI=1S/C21H26N2O6/c1-12-3-16(17(23(27)28)4-13(12)2)22-18(24)10-29-19(25)20-6-14-5-15(7-20)9-21(26,8-14)11-20/h3-4,14-15,26H,5-11H2,1-2H3,(H,22,24)/t14-,15+,20?,21?