Molecule ID: 102221562

IUPAC Name: [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate

Description: The molecule is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting only of lipid + core region. It derives from a 1,2-ditetradecanoyl-sn-glycerol.

SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Branch1][S][C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C49H90O20/c1-3-5-7-9-11-13-15-17-19-21-23-25-36(51)62-28-32(66-37(52)26-24-22-20-18-16-14-12-10-8-6-4-2)29-63-47-45(60)42(57)39(54)34(68-47)31-65-49-46(61)43(58)40(55)35(69-49)30-64-48-44(59)41(56)38(53)33(27-50)67-48/h32-35,38-50,53-61H,3-31H2,1-2H3/t32-,33-,34-,35-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-/m1/s1

Molecular Properties:
- Polar Surface Area: 310.0 Ų
- LogP: 6.0