Molecule ID: 132274113

IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(docosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate

Description: The molecule is a glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has a role as a human xenobiotic metabolite. It is a glycosylceramide, a galactolipid and a cerebroside. It derives from a docosanoic acid.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](OC(C)=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)N=C(O)CCCCCCCCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C56H99NO13/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-52(63)57-49(50(66-45(4)59)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)42-65-56-55(69-48(7)62)54(68-47(6)61)53(67-46(5)60)51(70-56)43-64-44(3)58/h38,40,49-51,53-56H,8-37,39,41-43H2,1-7H3,(H,57,63)/b40-38+/t49-,50+,51+,53-,54-,55+,56+/m0/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: 16.8