Molecule ID: 71581103

IUPAC Name: 2,3-dihydroxypropyl 2-[1-hydroxy-15-[2-(19-methyl-18-oxooctatriacontyl)cyclopropyl]pentadecyl]tetracosanoate

Description: The molecule is a mycolate ester formed by esterification of keto-meromycolic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a keto-meromycolic acid and a glycerol.

SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC(O)CO)C(O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC

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

InChI: InChI=1S/C84H164O6/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-81(84(89)90-76-80(86)75-85)83(88)73-67-61-55-49-43-37-36-40-46-52-58-64-70-79-74-78(79)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-82(87)77(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h77-81,83,85-86,88H,4-76H2,1-3H3

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 36.7