Molecule ID: 91848664

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-acetyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to D-galactose. It has a role as an epitope.

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(O)O[C@@H]2CO)O[C@H](CO)[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][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]

InChI: InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-18(38)22(39)42-12(6-30)19(21)44-23-14(27-8(2)32)17(37)16(36)11(5-29)43-23/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19-,20+,21+,22?,23-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 344.0 Ų
- LogP: -7.2