Molecule ID: 118797969

IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-but-3-ynoxy-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a trisaccharide derivative that is the but-3-yn-1-yl glycoside of alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a beta-D-glucoside and a trisaccharide derivative. It derives from a but-3-yn-1-ol.

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

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

InChI: InChI=1S/C24H39NO16/c1-3-4-5-36-22-13(25-9(2)29)16(32)20(12(8-28)39-22)40-24-19(35)21(15(31)11(7-27)38-24)41-23-18(34)17(33)14(30)10(6-26)37-23/h1,10-24,26-28,30-35H,4-8H2,2H3,(H,25,29)/t10-,11-,12-,13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 267.0 Ų
- LogP: -5.2