Molecule ID: 10734675

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

Description: The molecule is the carbohydrate acid ester that is the methyl ester of N-acetylneuraminic acid. It derives from a N-acetylneuraminic acid.

SMILES: COC(=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][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/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10+,12?/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -3.1