Molecule ID: 138756153

IUPAC Name: N-[(1R,3S,4S,5R)-1-fluoro-4,5-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docosan-3-yl]heptacosanamide

Description: The molecule is a neoglycosphingolipid that is fluorinated alpha-C-GalCer, a synthesized C-clycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound, a neoglycosphingolipid and an organofluorine compound. It derives from an alpha-C-GalCer.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](C[C@@H](F)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCCC

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][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][F][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][C][C][C][C]

InChI: InChI=1S/C55H108FNO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(60)57-47(44-46(56)55-54(64)53(63)52(62)49(45-58)65-55)51(61)48(59)42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h46-49,51-55,58-59,61-64H,3-45H2,1-2H3,(H,57,60)/t46-,47+,48-,49-,51+,52+,53+,54-,55-/m1/s1

Molecular Properties:
- Polar Surface Area: 160.0 Ų
- LogP: 19.0