Molecule ID: 52921594

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is an amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group. It is a galactosamine oligosaccharide and an amino tetrasaccharide.

SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-25(15)17(42)11(41)4-34)57-26-22(47)27(48)51-14(7-37)23(26)54-28-16(33-9(2)39)24(19(44)13(6-36)52-28)55-29-21(46)20(45)18(43)12(5-35)53-29/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28-,29-,31-/m0/s1

Molecular Properties:
- Polar Surface Area: 423.0 Ų
- LogP: -8.8