Molecule ID: 70678640

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

Description: The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,4-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and an amino disaccharide.

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

InChI: InChI=1S/C14H25NO17S2/c1-4(18)15-7-8(19)10(5(2-16)28-13(7)21)30-14-9(20)12(32-34(25,26)27)11(6(3-17)29-14)31-33(22,23)24/h5-14,16-17,19-21H,2-3H2,1H3,(H,15,18)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 302.0 Ų
- LogP: -6.1