Molecule ID: 91825570

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-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 disaccharide comprised of an N-acetyl-alpha-neuraminyl residue linked (2->3) to N-acetyl-alpha-D-galactosamine It has a role as an epitope.

SMILES: CC(O)=N[C@@H]1[C@@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@@H](CO)O[C@@H]1O

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

InChI: InChI=1S/C19H32N2O14/c1-6(24)20-11-8(26)3-19(18(31)32,34-15(11)13(28)9(27)4-22)35-16-12(21-7(2)25)17(30)33-10(5-23)14(16)29/h8-17,22-23,26-30H,3-5H2,1-2H3,(H,20,24)(H,21,25)(H,31,32)/t8-,9+,10+,11+,12+,13+,14-,15+,16+,17-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 265.0 Ų
- LogP: -5.1