Molecule ID: 91847572

IUPAC Name: [(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

Description: The molecule is an amino trisaccharide composed of 2-acetamido-4-O-sulfo-beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl, and alpha-D-mannopyranose residues coupled in sequence by (1->4) and (1->2) glycosidic bonds. It is an oligosaccharide sulfate, an amino trisaccharide and a member of acetamides.

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)O[C@@H]2CO)O[C@H](CO)[C@H](OS(=O)(=O)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][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][O][C@@H1][Ring2][Ring1][#Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][#Branch1][O]

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