Molecule ID: 56927740

IUPAC Name: (2S,4S,5S,6S)-5-acetamido-6-[(1S,2S)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of a pseudaminate.

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

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

InChI: InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8-,9-,10-,11-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 165.0 Ų
- LogP: -3.0