Molecule ID: 71768156

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

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

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)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][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][=C][Branch1][C][C][O]

InChI: InChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/b32-30+/t36-,37+/m0/s1

Molecular Properties:
- Polar Surface Area: 75.6 Ų
- LogP: 14.5