Molecule ID: 71768161

IUPAC Name: [(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

Description: The molecule is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a N-acetylsphingosine and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.

SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](N=C(C)O)[C@H](O)/C=C/CCCCCCCCCCCCC

SELFIES: [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][O][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C42H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-42(46)47-38-40(43-39(3)44)41(45)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,40-41,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-38H2,1-3H3,(H,43,44)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t40-,41+/m0/s1

Molecular Properties:
- Polar Surface Area: 75.6 Ų
- LogP: 12.5