[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)O)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)C)SC#N

InChI

InChI=1S/C22H26N2O4S/c1-13-3-17(29-12-23)4-14(2)19(13)24-18(25)10-28-20(26)21-6-15-5-16(7-21)9-22(27,8-15)11-21/h3-4,15-16,27H,5-11H2,1-2H3,(H,24,25)/t15-,16+,21?,22?