Molecule ID: 146014742

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-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]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 pentasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-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 pentasaccharide 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](O[C@@H]4[C@H](O)[C@@H](N)[C@@H](O[C@@H]5[C@H](O)[C@@H](N)[C@@H](OCCCN=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)CCCC[C@@H]6SC[C@@H]7N=C(O)N[C@@H]76)O[C@@H]5CO)O[C@@H]4CO)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][#Branch2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch2][=Branch2][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][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][Ring2][=Branch1][=Branch2][C][O][O][C@@H1][Ring2][#Branch1][Ring2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][S][O]

InChI: InChI=1S/C58H107N9O30S/c59-37-44(76)43(75)29(22-68)89-54(37)94-50-31(24-70)91-56(39(61)46(50)78)96-52-33(26-72)93-57(41(63)48(52)80)97-51-32(25-71)92-55(40(62)47(51)79)95-49-30(23-69)90-53(38(60)45(49)77)88-9-3-7-64-36(74)6-10-82-12-14-84-16-18-86-20-21-87-19-17-85-15-13-83-11-8-65-35(73)5-2-1-4-34-42-28(27-98-34)66-58(81)67-42/h28-34,37-57,68-72,75-80H,1-27,59-63H2,(H,64,74)(H,65,73)(H2,66,67,81)/t28-,29+,30+,31+,32+,33+,34-,37+,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54+,55+,56+,57+/m0/s1

Molecular Properties:
- Polar Surface Area: 625.0 Ų
- LogP: -13.3