Molecule ID: 71768119

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

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

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)CCCCCCCCCCCCCCCCCCCC

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][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]

InChI: InChI=1S/C46H89NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(53)47-38(39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2)37-57-46-43(52)44(59-60(54,55)56)42(51)41(36-48)58-46/h32,34,38-44,46,48-52H,3-31,33,35-37H2,1-2H3,(H,47,53)(H,54,55,56)/b34-32+/t38-,39+,40+,41+,42-,43+,44-,46+/m0/s1

Molecular Properties:
- Polar Surface Area: 221.0 Ų
- LogP: 13.4