Molecule ID: 70789051

IUPAC Name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

Description: The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as hexacosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 46:0(1-).

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC

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-1][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/p-1/t44-,45+,47?,48-,49+,50+,51+,52?/m0/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: 16.0