Molecule ID: 132473005

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

Description: The molecule is a glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an 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)CCCCCCCCCCCCCCC

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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C59H107NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-54(62)60-51(52(61)44-40-35-33-31-29-27-16-14-12-10-8-6-4-2)48-68-59-58(66)57(65)56(64)53(69-59)49-67-55(63)47-46-50-42-38-37-39-43-50/h37-39,42-43,51-53,56-59,61,64-66H,3-36,40-41,44-49H2,1-2H3,(H,60,62)/t51-,52+,53+,56-,57-,58+,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 19.1