Molecule ID: 101956199

IUPAC Name: (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one

Description: The molecule is a pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15. It has a role as a bacterial xenobiotic metabolite. It is a pentol, a ketone and a secondary alcohol.

SMILES: CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O

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

InChI: InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 2.9