Molecule ID: 70678681

IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate

Description: The molecule is an amino trisaccharide comprised of an 6-sulfated N-acetylglucosamine residue linked beta(1->3) to a galactose residue, which is itself linked beta(1->4) to an N-acetylglucosamine residue. It has a role as an epitope. It is an amino trisaccharide and an oligosaccharide sulfate.

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

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

InChI: InChI=1S/C22H38N2O19S/c1-6(27)23-11-16(32)18(9(4-26)39-20(11)34)42-22-17(33)19(14(30)8(3-25)40-22)43-21-12(24-7(2)28)15(31)13(29)10(41-21)5-38-44(35,36)37/h8-22,25-26,29-34H,3-5H2,1-2H3,(H,23,27)(H,24,28)(H,35,36,37)/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 338.0 Ų
- LogP: -7.3