Molecule ID: 70678735

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is beta. It has a role as an epitope.

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

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

InChI: InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 322.0 Ų
- LogP: -5.9