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

Systemtic Name: O1-hexadecyl O5-phenyl 2-[2,3-bis(oxidanyl)propoxy]-2-nitro-3-sulfooxy-pentanedioate Openeye Name: O1-hexadecyl O5-phenyl 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxy-pentanedioate CAS Name: 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxypentanedioic acid O1-hexadecyl ester O5-phenyl ester IUPAC Name: 1-O-hexadecyl 5-O-phenyl 2-(2,3-dihydroxypropoxy)-2-nitro-3-sulfooxypentanedioate Traditional Name: 2-glyceryloxy-2-nitro-3-sulfoxy-glutaric acid O1-cetyl ester O5-phenyl ester Formula: C30H49NO13S MolecularWeight: 663.77396

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H49NO13S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-41-29(35)30(31(36)37,42-24-25(33)23-32)27(44-45(38,39)40)22-28(34)43-26-19-16-15-17-20-26/h15-17,19-20,25,27,32-33H,2-14,18,21-24H2,1H3,(H,38,39,40)