Molecule ID: 53239786

IUPAC Name: ethyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

Description: The molecule is the carboxylic ester that is the ethyl ester of N-acetylneuraminic acid. It is an ethyl ester and a member of acetamides. It derives from a N-acetylneuraminic acid.

SMILES: CCOC(=O)C1(O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O1

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

InChI: InChI=1S/C13H23NO9/c1-3-22-12(20)13(21)4-7(17)9(14-6(2)16)11(23-13)10(19)8(18)5-15/h7-11,15,17-19,21H,3-5H2,1-2H3,(H,14,16)/t7-,8+,9+,10+,11+,13?/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -2.8