Molecule ID: 146014743

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-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]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

Description: The molecule is a hexasaccharide 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-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 hexasaccharide 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](O[C@@H]6[C@H](O)[C@@H](N)[C@@H](OCCCN=C(O)CCOCCOCCOCCOCCOCCOCCN=C(O)CCCC[C@@H]7SC[C@@H]8N=C(O)N[C@@H]87)O[C@@H]6CO)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][O][#C][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][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][Ring2][#Branch1][#C][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Branch2][O][O]

InChI: InChI=1S/C64H118N10O34S/c65-39-47(84)46(83)30(22-75)98-59(39)104-54-32(24-77)100-61(41(67)49(54)86)106-56-34(26-79)102-63(43(69)51(56)88)108-57-35(27-80)103-62(44(70)52(57)89)107-55-33(25-78)101-60(42(68)50(55)87)105-53-31(23-76)99-58(40(66)48(53)85)97-9-3-7-71-38(82)6-10-91-12-14-93-16-18-95-20-21-96-19-17-94-15-13-92-11-8-72-37(81)5-2-1-4-36-45-29(28-109-36)73-64(90)74-45/h29-36,39-63,75-80,83-89H,1-28,65-70H2,(H,71,82)(H,72,81)(H2,73,74,90)/t29-,30+,31+,32+,33+,34+,35+,36-,39+,40+,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+/m0/s1

Molecular Properties:
- Polar Surface Area: 710.0 Ų
- LogP: -15.7