Molecule ID: 71768138

IUPAC Name: [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] sulfate

Description: The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)N=C([O-])[C@H](O)CCCCCCCCCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/p-1/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1

Molecular Properties:
- Polar Surface Area: 224.0 Ų
- LogP: 14.4