Molecule ID: 118796936

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

Description: The molecule is an amino trisaccharide which has an N-acetyl-D-glucosamine unit at the reducing end with an alpha-L-colitosyl-(1->2)-beta-D-galactosyl group attached at the 3-position. It is a glucosamine oligosaccharide, an amino trisaccharide and a deoxy oligosaccharide derivative.

SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)C[C@@H]1O

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

InChI: InChI=1S/C20H35NO14/c1-6-8(25)3-9(26)19(31-6)35-17-15(29)13(27)10(4-22)33-20(17)34-16-12(21-7(2)24)18(30)32-11(5-23)14(16)28/h6,8-20,22-23,25-30H,3-5H2,1-2H3,(H,21,24)/t6-,8-,9-,10+,11+,12+,13-,14+,15-,16+,17+,18?,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 237.0 Ų
- LogP: -4.3