Molecule ID: 54584472

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

Description: The molecule is a glycophytoceramide having a 4-O-(3-phenylpropyl)-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](OCCCc2ccccc2)[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][C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][=N][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][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/C59H109NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-46-54(63)60-51(55(64)52(62)45-39-34-32-30-28-16-14-12-10-8-6-4-2)49-68-59-57(66)56(65)58(53(48-61)69-59)67-47-41-44-50-42-37-36-38-43-50/h36-38,42-43,51-53,55-59,61-62,64-66H,3-35,39-41,44-49H2,1-2H3,(H,60,63)/t51-,52+,53+,55-,56+,57+,58-,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 18.3