Molecule ID: 71581060

IUPAC Name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 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 6-OH of D-glucose. It has a role as an antigen. It derives from a keto-meromycolic acid and a D-glucopyranose.

SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)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][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][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/C87H168O9/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-30-34-41-47-53-59-65-71-79(86(93)95-75-82-83(90)84(91)85(92)87(94)96-82)81(89)73-67-61-55-49-43-37-36-40-46-52-58-64-70-78-74-77(78)69-63-57-51-45-39-33-29-27-31-35-42-48-54-60-66-72-80(88)76(3)68-62-56-50-44-38-32-28-25-21-19-17-15-13-11-9-7-5-2/h76-79,81-85,87,89-92,94H,4-75H2,1-3H3/t76?,77?,78?,79?,81?,82-,83-,84+,85-,87?/m1/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: 35.3