O1-dodecyl O6-phenyl 2-[2,3-bis(oxidanyl)propoxy]-2-nitro-3-sulfooxy-hexanedioate

Systemtic Name: O1-dodecyl O6-phenyl 2-[2,3-bis(oxidanyl)propoxy]-2-nitro-3-sulfooxy-hexanedioate Openeye Name: O1-dodecyl O6-phenyl 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxy-hexanedioate CAS Name: 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxyhexanedioic acid O1-dodecyl ester O6-phenyl ester IUPAC Name: 1-O-dodecyl 6-O-phenyl 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxyhexanedioate Traditional Name: 2-glyceryloxy-2-nitro-3-sulfoxy-adipic acid O1-lauryl ester O6-phenyl ester Formula: C27H43NO13S MolecularWeight: 621.69422

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC(=O)C(C(CCC(=O)OC1=CC=CC=C1)OS(=O)(=O)O)([N+](=O)[O-])OCC(CO)O

Isomeric SMILES

CCCCCCCCCCCCOC(=O)C(C(CCC(=O)OC1=CC=CC=C1)OS(=O)(=O)O)([N+](=O)[O-])OCC(CO)O

InChI

InChI=1S/C27H43NO13S/c1-2-3-4-5-6-7-8-9-10-14-19-38-26(32)27(28(33)34,39-21-22(30)20-29)24(41-42(35,36)37)17-18-25(31)40-23-15-12-11-13-16-23/h11-13,15-16,22,24,29-30H,2-10,14,17-21H2,1H3,(H,35,36,37)