Molecule ID: 139600863

IUPAC Name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[2-(1-adamantyl)ethoxy]-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-(2-adamantylethyl)-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](OCCC23CC4CC(CC(C4)C2)C3)[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][Branch2][Ring1][Branch2][O][C][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][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/C62H117NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-56(66)63-53(57(67)54(65)38-36-34-32-30-28-16-14-12-10-8-6-4-2)49-71-61-59(69)58(68)60(55(48-64)72-61)70-41-40-62-45-50-42-51(46-62)44-52(43-50)47-62/h50-55,57-61,64-65,67-69H,3-49H2,1-2H3,(H,63,66)/t50?,51?,52?,53-,54+,55+,57-,58+,59+,60-,61-,62?/m0/s1

Molecular Properties:
- Polar Surface Area: 158.0 Ų
- LogP: 19.8