Molecule ID: 124202355

IUPAC Name: 1-O-icosan-2-yl 35-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] (E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioate

Description: The molecule is a mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is a monosaccharide derivative and a mycolate ester.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)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][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][/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/C86H166O10/c1-4-6-8-10-12-14-16-18-20-22-23-24-32-35-38-41-45-49-53-57-61-65-69-73-78(85(92)94-76-80-82(89)83(90)84(91)86(93)96-80)79(87)74-70-66-62-58-54-50-46-42-39-36-33-30-28-26-25-27-29-31-34-37-40-43-47-51-55-59-63-67-71-75-81(88)95-77(3)72-68-64-60-56-52-48-44-21-19-17-15-13-11-9-7-5-2/h29,31,77-80,82-84,86-87,89-91,93H,4-28,30,32-76H2,1-3H3/b31-29+/t77?,78?,79?,80-,82-,83+,84-,86?/m1/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 34.5