Molecule ID: 146014746

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-5-[(2R,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]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 tetrasaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosaminyl-(1->4)-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 tetrasaccharide 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]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O)[C@H]3N=C(C)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][=Branch1][=C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Branch1][Ring2][O][C@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][N][=C][Branch1][C][C][O][C@@H1][Ring2][#Branch1][=C][O]

InChI: InChI=1S/C60H104N8O30S/c1-31(73)63-44-49(80)48(79)36(26-69)92-57(44)96-54-38(28-71)94-59(46(51(54)82)65-33(3)75)98-55-39(29-72)95-58(47(52(55)83)66-34(4)76)97-53-37(27-70)93-56(45(50(53)81)64-32(2)74)91-13-7-11-61-42(78)10-14-85-16-18-87-20-22-89-24-25-90-23-21-88-19-17-86-15-12-62-41(77)9-6-5-8-40-43-35(30-99-40)67-60(84)68-43/h35-40,43-59,69-72,79-83H,5-30H2,1-4H3,(H,61,78)(H,62,77)(H,63,73)(H,64,74)(H,65,75)(H,66,76)(H2,67,68,84)/t35-,36+,37+,38+,39+,40-,43-,44+,45+,46+,47+,48-,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+/m0/s1

Molecular Properties:
- Polar Surface Area: 552.0 Ų
- LogP: -9.9