Molecule ID: 71312953

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

Description: The molecule is a member of the class of N-acetylneuraminic acids that is N-acetyl-9-O-acetyl-alpha-neuraminic acid in which the hydroxy group at position 2 (adjacent to the carboxy group) has been methylated to give the corresponding methoxy group. It is a member of N-acetylneuraminic acids, a cyclic acetal and an acetate ester. It derives from a N-acetyl-9-O-acetyl-alpha-neuraminic acid.

SMILES: CO[C@]1(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)COC(C)=O)O1

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

InChI: InChI=1S/C14H23NO10/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)25-12(10)11(20)9(19)5-24-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: -2.4