Molecule ID: 53356747

IUPAC Name: [(2S,3S)-2-(2,3-dihydroxyhexacosanoylamino)-3,4-dihydroxyicosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

Description: The molecule is an inositol phosphoceramide compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C26 very-long-chain fatty acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(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)C(O)CCCCCCCCCCCCCCCC

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][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][=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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C52H104NO14P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(55)45(57)52(63)53-41(40-66-68(64,65)67-51-49(61)47(59)46(58)48(60)50(51)62)44(56)42(54)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-51,54-62H,3-40H2,1-2H3,(H,53,63)(H,64,65)/t41-,42?,43?,44-,45?,46?,47-,48+,49+,50+,51?/m0/s1

Molecular Properties:
- Polar Surface Area: 267.0 Ų
- LogP: 13.0