Molecule ID: 70680315

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

Description: The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.

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

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

InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-15(32)13(30)8(3-25)37-21(11)39-18-10(5-27)38-22(17(34)16(18)33)40-19-12(24-7(2)29)20(35)36-9(4-26)14(19)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18+,19-,20?,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 286.0 Ų
- LogP: -6.3