O1-dodecyl O5-phenyl 2-[2,3-bis(oxidanyl)propoxy]-2-nitro-3-sulfooxy-pentanedioate

Systemtic Name: O1-dodecyl O5-phenyl 2-[2,3-bis(oxidanyl)propoxy]-2-nitro-3-sulfooxy-pentanedioate Openeye Name: O1-dodecyl O5-phenyl 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxy-pentanedioate CAS Name: 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxypentanedioic acid O1-dodecyl ester O5-phenyl ester IUPAC Name: 1-O-dodecyl 5-O-phenyl 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxypentanedioate Traditional Name: 2-glyceryloxy-2-nitro-3-sulfoxy-glutaric acid O1-lauryl ester O5-phenyl ester Formula: C26H41NO13S MolecularWeight: 607.66764

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H41NO13S/c1-2-3-4-5-6-7-8-9-10-14-17-37-25(31)26(27(32)33,38-20-21(29)19-28)23(40-41(34,35)36)18-24(30)39-22-15-12-11-13-16-22/h11-13,15-16,21,23,28-29H,2-10,14,17-20H2,1H3,(H,34,35,36)