Molecule ID: 86289371

IUPAC Name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosylhexapentaconta-20,35-dienoate

Description: The molecule is a mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.) It derives from a D-glucopyranose.

SMILES: CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O

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][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@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=Branch2][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][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]

InChI: InChI=1S/C86H166O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-57-59-61-63-65-67-69-71-73-75-77-80(87)79(85(91)93-78-81-82(88)83(89)84(90)86(92)94-81)76-74-72-70-68-66-64-62-60-58-56-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,49-50,79-84,86-90,92H,3-33,36-48,51-78H2,1-2H3/b35-34-,50-49-/t79-,80-,81-,82-,83+,84-,86?/m1/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 36.1