Molecule ID: 45266798

IUPAC Name: (3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol

Description: The molecule is a lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has a role as an epitope. It is a glycol and a lipid.

SMILES: CCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)CCCC[C@@H](C)[C@H](CC)OC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][C][O][C]

InChI: InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 11.9