Molecule ID: 131801216

IUPAC Name: (2R)-2-[(1R)-1-hydroxy-16-[(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]hexadecyl]hexacosanoic acid

Description: The molecule is a synthetic chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl, methoxy and methyl functions attached at position 3.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](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][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C83H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-37-43-49-55-61-67-73-80(83(85)86)81(84)74-68-62-56-50-44-38-33-36-42-48-54-60-66-72-79-76-78(79)71-65-59-53-47-41-35-31-32-39-45-51-57-63-69-75-82(87-4)77(3)70-64-58-52-46-40-34-29-22-20-18-16-14-12-10-8-6-2/h77-82,84H,5-76H2,1-4H3,(H,85,86)/t77-,78+,79-,80-,81-,82-/m1/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 39.1