Molecule ID: 53262324

IUPAC Name: N-[(2R,3R,4R,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](N=C(C)O)[C@H](O[C@@H]4[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]4O)O[C@@H]3CO)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C40H68N2O29/c1-9-19(49)25(55)27(57)38(61-9)68-31-18(42-12(4)48)37(69-32-22(52)14(6-44)63-35(60)29(32)59)66-16(8-46)30(31)67-40-34(71-39-28(58)26(56)20(50)10(2)62-39)33(23(53)15(7-45)65-40)70-36-17(41-11(3)47)24(54)21(51)13(5-43)64-36/h9-10,13-40,43-46,49-60H,5-8H2,1-4H3,(H,41,47)(H,42,48)/t9-,10-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1

Molecular Properties:
- Polar Surface Area: 483.0 Ų
- LogP: -10.1