Molecule ID: 91858268

IUPAC Name: (2R,3R,4R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-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-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides, an alpha,beta-unsaturated monocarboxylic acid, an enol, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a 4,5-dehydro-D-glucuronic acid and 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]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][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][Ring1][C][O][O][C@@H1][Ring2][Ring1][=Branch1][O]

InChI: InChI=1S/C14H21NO12/c1-3(17)15-5-6(18)10(4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-7,9-10,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7+,9-,10-,13+,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 216.0 Ų
- LogP: -3.9