Molecule ID: 146014744

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-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-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 N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-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 member of biotins and a disaccharide derivative.

SMILES: CC(O)=N[C@H]1[C@@H](OCCCN=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)CCCC[C@@H]2SC[C@@H]3N=C(O)N[C@@H]32)O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O

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

InChI: InChI=1S/C44H78N6O20S/c1-27(53)47-36-39(58)38(57)30(24-51)68-43(36)70-41-31(25-52)69-42(37(40(41)59)48-28(2)54)67-11-5-9-45-34(56)8-12-61-14-16-63-18-20-65-22-23-66-21-19-64-17-15-62-13-10-46-33(55)7-4-3-6-32-35-29(26-71-32)49-44(60)50-35/h29-32,35-43,51-52,57-59H,3-26H2,1-2H3,(H,45,56)(H,46,55)(H,47,53)(H,48,54)(H2,49,50,60)/t29-,30+,31+,32-,35-,36+,37+,38-,39+,40+,41-,42-,43+/m0/s1

Molecular Properties:
- Polar Surface Area: 376.0 Ų
- LogP: -5.6