Molecule ID: 146672859

IUPAC Name: (2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-(3-aminopropoxy)-5-hydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-3-acetyloxy-4-hydroxyoxane-2-carboxylic acid

Description: The molecule is a linear trisaccharide derivative consisting of 2-acetamido-4-O-acetyl-2-deoxy-beta-D-mannuronic acid, N-acetyl-alpha-L-fucosamine and N-acetyl-alpha-D-fucosamine residues all linked sequentially (1->3) with the N-acetylfucosamine residue linked glycosidically to a 3-aminopropyl group. A synthetic conjugation-ready CP8 trisaccharide bearing an amine linker, which effectively serves for immunological evaluation in Staphylococcus aureus vaccine development. It is a trisaccharide derivative and a glycoside.

SMILES: CC(=O)O[C@H]1[C@H](O)[C@H](N=C(C)O)[C@H](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@@H](C)O[C@H](OCCCN)[C@@H]3N=C(C)O)[C@H]2N=C(C)O)O[C@@H]1C(=O)O

SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][=Branch1][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@H1][Branch1][=Branch1][O][C][C][C][N][C@@H1][Ring1][=N][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][Ring2][#Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C29H48N4O16/c1-10-19(38)22(17(32-13(4)35)27(44-10)43-9-7-8-30)48-29-18(33-14(5)36)23(20(39)11(2)45-29)47-28-16(31-12(3)34)21(40)24(46-15(6)37)25(49-28)26(41)42/h10-11,16-25,27-29,38-40H,7-9,30H2,1-6H3,(H,31,34)(H,32,35)(H,33,36)(H,41,42)/t10-,11+,16+,17-,18+,19+,20-,21-,22-,23+,24+,25+,27+,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 293.0 Ų
- LogP: -6.8