Molecule ID: 134160289

IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-phenylpropanoate

Description: The molecule is a glycophytoceramide having an 6-O-(3-phenylpropanoyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](COC(=O)CCc2ccccc2)[C@H](O)[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][Branch1][C][O][C@H1][O][C@H1][Branch1][P][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][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/C59H107NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-53(62)60-50(55(64)51(61)43-39-34-32-30-28-16-14-12-10-8-6-4-2)47-69-59-58(67)57(66)56(65)52(70-59)48-68-54(63)46-45-49-41-37-36-38-42-49/h36-38,41-42,50-52,55-59,61,64-67H,3-35,39-40,43-48H2,1-2H3,(H,60,62)/t50-,51+,52+,55-,56-,57-,58+,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: 18.0