Molecule ID: 118797964

IUPAC Name: (24R)-24-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide

Description: The molecule is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine and a monocarboxylic acid amide.

SMILES: CC(C(=O)CCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(O)=NCCO

SELFIES: [C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O][C][Branch1][C][O][=N][C][C][O]

InChI: InChI=1S/C34H65NO7/c1-27(41-34-32(39)26-31(38)29(3)42-34)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-30(37)28(2)33(40)35-24-25-36/h27-29,31-32,34,36,38-39H,4-26H2,1-3H3,(H,35,40)/t27-,28?,29+,31-,32-,34-/m1/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 8.6