Molecule ID: 139600850

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

Description: The molecule is a glycophytoceramide having a 4-O-(5-phenylpentyl)-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](OCCCCCc2ccccc2)[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][Ring2][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#C][O][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][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/C61H113NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-42-48-56(65)62-53(57(66)54(64)47-41-34-32-30-28-16-14-12-10-8-6-4-2)51-70-61-59(68)58(67)60(55(50-63)71-61)69-49-43-37-40-46-52-44-38-36-39-45-52/h36,38-39,44-45,53-55,57-61,63-64,66-68H,3-35,37,40-43,46-51H2,1-2H3,(H,62,65)/t53-,54+,55+,57-,58+,59+,60-,61-/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 19.2