Molecule ID: 49852402

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

Description: The molecule is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is a galactosamine oligosaccharide and an amino tetrasaccharide.

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]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[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][Branch1][Ring1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][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][Ring2][Ring1][=Branch1][N][=C][Branch1][C][C][O][O][C@H1][Ring2][Ring2][S][O]

InChI: InChI=1S/C28H44N2O23/c1-5(32)29-9-19(50-27-17(40)13(36)15(38)21(52-27)23(42)43)12(35)8(48-25(9)46)4-47-26-10(30-6(2)33)20(11(34)7(3-31)49-26)51-28-18(41)14(37)16(39)22(53-28)24(44)45/h7-22,25-28,31,34-41,46H,3-4H2,1-2H3,(H,29,32)(H,30,33)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 400.0 Ų
- LogP: -7.4