Molecule ID: 53477594

IUPAC Name: 3-[2-[(2R,3R,4R,5S,6R)-5-[(2S,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]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide

Description: The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is a glycoside, an aliphatic sulfide, a trisaccharide derivative and a monocarboxylic acid amide.

SMILES: N=C(O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C23H41NO17S/c24-11(28)1-3-42-4-2-36-21-17(34)14(31)19(9(6-26)38-21)41-23-18(35)15(32)20(10(7-27)39-23)40-22-16(33)13(30)12(29)8(5-25)37-22/h8-10,12-23,25-27,29-35H,1-7H2,(H2,24,28)/t8-,9-,10-,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 326.0 Ų
- LogP: -6.8