Molecule ID: 92136183

IUPAC Name: 2,3-dihydroxypropyl (2R)-2-[(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl]hexacosanoate

Description: The molecule is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a glycerol and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC(O)CO)[C@H](O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(OC)C(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@@H1][Branch1][=N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C@H1][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][C][C][Branch1][Ring1][O][C][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/C88H174O6/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-85(88(92)94-80-84(90)79-89)86(91)76-70-64-58-52-46-41-40-44-50-56-62-68-74-83-78-82(83)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-87(93-4)81(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h81-87,89-91H,5-80H2,1-4H3/t81?,82?,83?,84?,85-,86-,87?/m1/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 39.2