4-[2,2-bis(hydroxymethyl)-3-octadecanoyloxy-propoxy]-4-oxidanylidene-2-sulfo-butanoic acid

Systemtic Name: 4-[2,2-bis(hydroxymethyl)-3-octadecanoyloxy-propoxy]-4-oxidanylidene-2-sulfo-butanoic acid Openeye Name: 4-[2,2-bis(hydroxymethyl)-3-octadecanoyloxy-propoxy]-4-oxo-2-sulfo-butanoic acid CAS Name: 4-[2,2-bis(hydroxymethyl)-3-(1-oxooctadecoxy)propoxy]-4-oxo-2-sulfobutanoic acid IUPAC Name: 4-[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropoxy]-4-oxo-2-sulfobutanoic acid Traditional Name: 4-(2,2-dimethylol-3-stearoyloxy-propoxy)-4-keto-2-sulfo-butyric acid Formula: C27H50O11S MolecularWeight: 582.7443

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CC(C(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CC(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H50O11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(30)37-21-27(19-28,20-29)22-38-25(31)18-23(26(32)33)39(34,35)36/h23,28-29H,2-22H2,1H3,(H,32,33)(H,34,35,36)