Molecule ID: 71768163

IUPAC Name: [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] hexadecanoate

Description: The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and palmitoyl (hexadecanoyl) respectively. It derives from a hexadecanoic acid and a N-acetylsphingosine.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCC)N=C(C)O

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

InChI: InChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/b30-28+/t34-,35+/m0/s1

Molecular Properties:
- Polar Surface Area: 75.6 Ų
- LogP: 13.4