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

Systemtic Name: [2-[(3-bromanyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-(3-bromo-4-methyl-anilino)-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-(3-bromo-4-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-bromo-4-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-(3-bromo-4-methyl-anilino)-2-keto-ethyl] ester Formula: C20H24BrNO4 MolecularWeight: 422.31286

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O)Br

Isomeric SMILES

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

InChI

InChI=1S/C20H24BrNO4/c1-12-2-3-15(5-16(12)21)22-17(23)10-26-18(24)19-6-13-4-14(7-19)9-20(25,8-13)11-19/h2-3,5,13-14,25H,4,6-11H2,1H3,(H,22,23)/t13-,14+,19?,20?