Molecule ID: 139600852

IUPAC Name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[3-(4-methylphenyl)propoxy]oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

Description: The molecule is a glycophytoceramide having a 4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccc(C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

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][Ring2][Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][S][O][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][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]

InChI: InChI=1S/C60H111NO9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42-55(64)61-52(56(65)53(63)41-37-35-33-31-29-17-15-13-11-9-7-5-2)49-69-60-58(67)57(66)59(54(48-62)70-60)68-47-39-40-51-45-43-50(3)44-46-51/h43-46,52-54,56-60,62-63,65-67H,4-42,47-49H2,1-3H3,(H,61,64)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 18.7