ethyl (1S,2R,3S,4R,5S)-4-acetamido-2-(4-methylphenyl)sulfanyl-5-nitro-3-pentan-3-yloxy-cyclohexane-1-carboxylate

Systemtic Name: ethyl (1S,2R,3S,4R,5S)-4-acetamido-2-(4-methylphenyl)sulfanyl-5-nitro-3-pentan-3-yloxy-cyclohexane-1-carboxylate Openeye Name: ethyl (1S,2R,3S,4R,5S)-4-acetamido-3-(1-ethylpropoxy)-5-nitro-2-(p-tolylsulfanyl)cyclohexanecarboxylate CAS Name: (1S,2R,3S,4R,5S)-4-acetamido-2-[(4-methylphenyl)thio]-5-nitro-3-pentan-3-yloxy-1-cyclohexanecarboxylic acid ethyl ester IUPAC Name: ethyl (1S,2R,3S,4R,5S)-4-acetamido-2-(4-methylphenyl)sulfanyl-5-nitro-3-pentan-3-yloxycyclohexane-1-carboxylate Traditional Name: (1S,2R,3S,4R,5S)-4-acetamido-3-(1-ethylpropoxy)-5-nitro-2-(p-tolylthio)cyclohexanecarboxylic acid ethyl ester Formula: C23H34N2O6S MolecularWeight: 466.59086

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)OC1C(C(CC(C1SC2=CC=C(C=C2)C)C(=O)OCC)[N+](=O)[O-])NC(=O)C

Isomeric SMILES

CCC(CC)O[C@H]1[C@@H]([C@H](C[C@H]([C@H]1SC2=CC=C(C=C2)C)C(=O)OCC)[N+](=O)[O-])NC(=O)C

InChI

InChI=1S/C23H34N2O6S/c1-6-16(7-2)31-21-20(24-15(5)26)19(25(28)29)13-18(23(27)30-8-3)22(21)32-17-11-9-14(4)10-12-17/h9-12,16,18-22H,6-8,13H2,1-5H3,(H,24,26)/t18-,19+,20-,21+,22-/m1/s1