Molecule ID: 124202359

IUPAC Name: (E)-3-hydroxy-35-icosan-2-yloxy-35-oxo-2-pentacosylpentatriacont-21-enoic acid

Description: The molecule is a mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC

SELFIES: [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][=Branch1][C][=Branch1][C][=O][O][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][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C80H156O5/c1-4-6-8-10-12-14-16-18-20-22-23-24-32-35-38-41-45-49-53-57-61-65-69-73-77(80(83)84)78(81)74-70-66-62-58-54-50-46-42-39-36-33-30-28-26-25-27-29-31-34-37-40-43-47-51-55-59-63-67-71-75-79(82)85-76(3)72-68-64-60-56-52-48-44-21-19-17-15-13-11-9-7-5-2/h29,31,76-78,81H,4-28,30,32-75H2,1-3H3,(H,83,84)/b31-29+

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 36.9