Molecule ID: 25228712

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

Description: The molecule is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CN=C(O)c2ccccc2)[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][Ring1][C][O][C@H1][O][C@H1][Branch1][#C][C][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][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/C57H104N2O9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(61)59-48(52(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-67-57-55(65)54(64)53(63)50(68-57)45-58-56(66)47-41-37-36-38-42-47/h36-38,41-42,48-50,52-55,57,60,62-65H,3-35,39-40,43-46H2,1-2H3,(H,58,66)(H,59,61)/t48-,49+,50+,52-,53-,54-,55+,57-/m0/s1

Molecular Properties:
- Polar Surface Area: 178.0 Ų
- LogP: 17.7