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

Systemtic Name: [2-[(5-methoxy-2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-(5-methoxy-2-methyl-4-nitro-anilino)-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-keto-2-(5-methoxy-2-methyl-4-nitro-anilino)ethyl] ester Formula: C21H25ClN2O6 MolecularWeight: 436.886

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)Cl)OC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Cl)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H25ClN2O6/c1-12-3-16(24(27)28)17(29-2)5-15(12)23-18(25)10-30-19(26)20-6-13-4-14(7-20)9-21(22,8-13)11-20/h3,5,13-14H,4,6-11H2,1-2H3,(H,23,25)/t13-,14+,20?,21?