Molecule ID: 53477652

IUPAC Name: methyl 3-[2-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylsulfanyl]propanoate

Description: The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a disaccharide derivative and a methyl ester.

SMILES: COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C18H32O13S/c1-27-10(21)2-4-32-5-3-28-17-15(26)13(24)16(9(7-20)30-17)31-18-14(25)12(23)11(22)8(6-19)29-18/h8-9,11-20,22-26H,2-7H2,1H3/t8-,9-,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 230.0 Ų
- LogP: -3.7