Molecule ID: 71581009

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

Description: The molecule is a mycolate ester formed by esterification of corynomycolic acid with the 6-OH of D-glucose. (C32 is the average tail length of a reported naturally occurring range of 30-36 carbon atoms.) It has a role as an antigen. It derives from a D-glucopyranose and a corynomycolic acid.

SMILES: CCCCCCCCCCCCCCCC(O)C(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][Branch1][C][O][C][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