Molecule ID: 118797952

IUPAC Name: N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide

Description: The molecule is a dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a pentacosanoic acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC

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][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]

InChI: InChI=1S/C42H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t39?,40-,41+/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 17.4