Molecule ID: 49852400

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 304.0 Ų
- LogP: -6.1