Molecule ID: 139600862

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

Description: The molecule is a glycophytoceramide having a 4-O-(cyclobutylmethyl)-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](OCC2CCC2)[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][Ring1][=N][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Ring1][#C][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/C55H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-50(59)56-47(51(60)48(58)41-36-34-32-30-28-16-14-12-10-8-6-4-2)45-64-55-53(62)52(61)54(49(43-57)65-55)63-44-46-39-38-40-46/h46-49,51-55,57-58,60-62H,3-45H2,1-2H3,(H,56,59)/t47-,48+,49+,51-,52+,53+,54-,55-/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 17.3