Molecule ID: 91855166

IUPAC Name: (2R,3R,4R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetaido-2-deoxy-4,6-di-O-sulfo-beta-D-galactopyranose joined in sequence by a (1->3) glycosidic bond. It is an alpha,beta-unsaturated monocarboxylic acid, an oligosaccharide sulfate, an enol, a member of acetamides and an amino disaccharide.

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

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

InChI: InChI=1S/C14H21NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-6,8-10,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,8-,9+,10-,13-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 319.0 Ų
- LogP: -4.7