Molecule ID: 91858310

IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

Description: The molecule is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is an O-acyl carbohydrate, an amino disaccharide, a member of acetamides and an oligosaccharide sulfate.

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

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

InChI: InChI=1S/C14H27NO14S/c1-5(18)15-6(2-16)13(9(20)7(19)3-17)29-14-12(23)11(22)10(21)8(28-14)4-27-30(24,25)26/h6-14,16-17,19-23H,2-4H2,1H3,(H,15,18)(H,24,25,26)/t6-,7+,8+,9-,10-,11-,12+,13+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 261.0 Ų
- LogP: -6.1