[2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoate

Systemtic Name: [2-[(2-methyl-5-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoate Openeye Name: [2-(2-methyl-5-nitro-anilino)-2-oxo-ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetic acid [2-(2-methyl-5-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetic acid [2-keto-2-(2-methyl-5-nitro-anilino)ethyl] ester Formula: C21H26N2O6 MolecularWeight: 402.44094

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)COC(=O)CC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O

InChI

InChI=1S/C21H26N2O6/c1-13-2-3-16(23(27)28)5-17(13)22-18(24)11-29-19(25)10-20-6-14-4-15(7-20)9-21(26,8-14)12-20/h2-3,5,14-15,26H,4,6-12H2,1H3,(H,22,24)/t14-,15+,20?,21?