Molecule ID: 146014736

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-4,5-dihydroxy-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 disaccharide derivative in which 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 disaccharide 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](OCCCN=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)CCCC[C@@H]3SC[C@@H]4N=C(O)N[C@@H]43)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C40H74N6O18S/c41-31-35(52)34(51)26(22-47)62-39(31)64-37-27(23-48)63-38(32(42)36(37)53)61-9-3-7-43-30(50)6-10-55-12-14-57-16-18-59-20-21-60-19-17-58-15-13-56-11-8-44-29(49)5-2-1-4-28-33-25(24-65-28)45-40(54)46-33/h25-28,31-39,47-48,51-53H,1-24,41-42H2,(H,43,50)(H,44,49)(H2,45,46,54)/t25-,26+,27+,28-,31+,32+,33-,34-,35+,36+,37-,38-,39+/m0/s1

Molecular Properties:
- Polar Surface Area: 370.0 Ų
- LogP: -6.1