Molecule ID: 25105202

IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-11-(4-phenylphenyl)undecanamide

Description: The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-([1,1'-biphenyl]-4-yl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.

SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCc1ccc(-c2ccccc2)cc1

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

InChI: InChI=1S/C47H77NO9/c1-2-3-4-5-6-7-8-9-10-14-17-23-28-40(50)43(52)39(35-56-47-46(55)45(54)44(53)41(34-49)57-47)48-42(51)29-24-18-15-12-11-13-16-20-25-36-30-32-38(33-31-36)37-26-21-19-22-27-37/h19,21-22,26-27,30-33,39-41,43-47,49-50,52-55H,2-18,20,23-25,28-29,34-35H2,1H3,(H,48,51)/t39-,40+,41+,43-,44-,45-,46+,47-/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: 11.0