Molecule ID: 91855786

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

Description: The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid, an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid and an enol. It derives from a N-acetyl-alpha-D-glucosamine.

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

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

InChI: InChI=1S/C14H21NO15S/c1-3(17)15-5-6(18)9(4(2-16)27-13(5)23)28-14-11(30-31(24,25)26)8(20)7(19)10(29-14)12(21)22/h4-6,8-9,11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6-,8+,9-,11-,13+,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 267.0 Ų
- LogP: -4.3