Molecule ID: 86289370

IUPAC Name: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate

Description: The molecule is 6-deoxy-D-glucos-6-yl corynomycolate in which the configurations at the 2- and 3-positions of the corynomycolate moiety are both R.

SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)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@@H1][Branch1][C][O][C@@H1][Branch1][#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/C38H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(39)31(28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(43)45-30-33-34(40)35(41)36(42)38(44)46-33/h31-36,38-42,44H,3-30H2,1-2H3/t31-,32-,33-,34-,35+,36-,38?/m1/s1

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 11.9