Molecule ID: 131953077

IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-11-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyundecan-2-yl]hexacosanamide

Description: The molecule is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 7-phenylhexyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCc1ccccc1

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C49H89NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32-37-44(53)50-41(39-58-49-48(57)47(56)46(55)43(38-51)59-49)45(54)42(52)36-31-25-23-24-28-33-40-34-29-27-30-35-40/h27,29-30,34-35,41-43,45-49,51-52,54-57H,2-26,28,31-33,36-39H2,1H3,(H,50,53)/t41-,42+,43+,45-,46-,47-,48+,49-/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: 13.7