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

Systemtic Name: [2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate Openeye Name: [2-(2-methyl-4-nitro-anilino)-2-oxo-ethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate CAS Name: (5S,7R)-3-acetamido-1-adamantanecarboxylic acid [2-(2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-acetamidoadamantane-1-carboxylic acid [2-keto-2-(2-methyl-4-nitro-anilino)ethyl] ester Formula: C22H27N3O6 MolecularWeight: 429.46628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)NC(=O)C

Isomeric SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)NC(=O)C

InChI

InChI=1S/C22H27N3O6/c1-13-5-17(25(29)30)3-4-18(13)23-19(27)11-31-20(28)21-7-15-6-16(8-21)10-22(9-15,12-21)24-14(2)26/h3-5,15-16H,6-12H2,1-2H3,(H,23,27)(H,24,26)/t15-,16+,21?,22?