Molecule ID: 13991612

IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a member of the class of N-acetylneuraminic acids that is alpha-neuraminic acid which has acetylated on N-5 and O-9. It derives from an alpha-neuraminic acid.

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

SELFIES: [C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][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]

InChI: InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: -2.9