Molecule ID: 91972239

IUPAC Name: (2R)-2-[(1R)-1-hydroxy-16-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]hexadecyl]hexacosanoic acid

Description: The molecule is a C76 mycolic acid having a C50 meromycolic chain and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a 2R-2-[(1R)-1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl]hexacosanoate.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC

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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C76H148O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-36-40-48-54-60-66-74(76(78)79)75(77)67-61-55-49-41-37-33-29-31-35-39-45-51-57-63-71-69-73(71)65-59-53-47-43-42-46-52-58-64-72-68-70(72)62-56-50-44-38-34-30-27-20-18-16-14-12-10-8-6-4-2/h70-75,77H,3-69H2,1-2H3,(H,78,79)/t70?,71?,72?,73?,74-,75-/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 36.5