Molecule ID: 45480618

IUPAC Name: (2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoic acid

Description: The molecule is an optically active mycolic acid having one hydroxy and two olefin functions at respectively positions 3, 23 and 33 of the side-chain.

SMILES: CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)O

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

InChI: InChI=1S/C60H116O3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59(61)58(60(62)63)56-54-52-10-8-6-4-2/h24-25,34-35,58-59,61H,3-23,26-33,36-57H2,1-2H3,(H,62,63)/b25-24-,35-34-/t58-,59-/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 27.6