Molecule ID: 5282311

IUPAC Name: [30-[[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

Description: The molecule is an N-acylsphingosine in which the ceramide N-acyl group is specified as 30-[(9Z,12Z)-octadeca-9,12-dienoyloxy]triacontanoyl. It is a N-acylsphingosine and an omega-linoleoyloxy-O-ultra-long chain acylceramide.

SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[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][=Branch1][C][=O][O][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][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][C][C][C][C]

InChI: InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 26.2