Molecule ID: 25117092

IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-8-phenyl-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctan-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 4-phenylbutyl 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)CCCCc1ccccc1

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][Ring1][=Branch1]

InChI: InChI=1S/C46H83NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-34-41(50)47-38(36-55-46-45(54)44(53)43(52)40(35-48)56-46)42(51)39(49)33-29-28-32-37-30-25-24-26-31-37/h24-26,30-31,38-40,42-46,48-49,51-54H,2-23,27-29,32-36H2,1H3,(H,47,50)/t38-,39+,40+,42-,43-,44-,45+,46-/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: 12.0