Molecule ID: 91859555

IUPAC Name: (4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a member of the class of neuraminic acids that is N-acetylneuraminic acid in which the hydroxy group at position 9 has been glycosylated by a beta-D-galactopyranosyl group. It is a member of neuraminic acids and a beta-D-galactoside. It derives from a N-acetylneuraminic acid.

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

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

InChI: InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(29,16(27)28)32-14(9)10(23)7(22)4-30-15-13(26)12(25)11(24)8(3-19)31-15/h6-15,19,21-26,29H,2-4H2,1H3,(H,18,20)(H,27,28)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,17?/m0/s1

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: -5.1