Molecule ID: 146014740

IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[3-[3-[(2S,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Description: The molecule is a trisaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a trisaccharide derivative and a member of biotins.

SMILES: N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](N)[C@@H](O[C@@H]3[C@H](O)[C@@H](N)[C@@H](OCCCN=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)CCCC[C@@H]4SC[C@@H]5N=C(O)N[C@@H]54)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C46H85N7O22S/c47-33-38(60)37(59)27(22-54)71-44(33)74-42-29(24-56)73-45(35(49)40(42)62)75-41-28(23-55)72-43(34(48)39(41)61)70-9-3-7-50-32(58)6-10-64-12-14-66-16-18-68-20-21-69-19-17-67-15-13-65-11-8-51-31(57)5-2-1-4-30-36-26(25-76-30)52-46(63)53-36/h26-30,33-45,54-56,59-62H,1-25,47-49H2,(H,50,58)(H,51,57)(H2,52,53,63)/t26-,27+,28+,29+,30-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1

Molecular Properties:
- Polar Surface Area: 455.0 Ų
- LogP: -8.5