sodium [5-acetamido-6-(4-nitrophenyl)-2,3,4-tris(oxidanyl)-6-oxidanylidene-hexyl] sulfate

Systemtic Name: sodium [5-acetamido-6-(4-nitrophenyl)-2,3,4-tris(oxidanyl)-6-oxidanylidene-hexyl] sulfate Openeye Name: sodium [5-acetamido-2,3,4-trihydroxy-6-(4-nitrophenyl)-6-oxo-hexyl] sulfate CAS Name: sodium [5-acetamido-2,3,4-trihydroxy-6-(4-nitrophenyl)-6-oxohexyl] sulfate IUPAC Name: sodium [5-acetamido-2,3,4-trihydroxy-6-(4-nitrophenyl)-6-oxohexyl] sulfate Traditional Name: sodium [5-acetamido-2,3,4-trihydroxy-6-keto-6-(4-nitrophenyl)hexyl] sulfate Formula: C14H17N2NaO11S MolecularWeight: 444.34635

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C(C(C(COS(=O)(=O)[O-])O)O)O)C(=O)C1=CC=C(C=C1)[N+](=O)[O-].[Na+]

Isomeric SMILES

CC(=O)NC(C(C(C(COS(=O)(=O)[O-])O)O)O)C(=O)C1=CC=C(C=C1)[N+](=O)[O-].[Na+]

InChI

InChI=1S/C14H18N2O11S.Na/c1-7(17)15-11(12(19)8-2-4-9(5-3-8)16(22)23)14(21)13(20)10(18)6-27-28(24,25)26;/h2-5,10-11,13-14,18,20-21H,6H2,1H3,(H,15,17)(H,24,25,26);/q;+1/p-1