Molecule ID: 91847698

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

Description: The molecule is a branched amino hexasaccharide comprising a linear trisaccharide of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->3) and (1->4), to the galactose residue of which is also linked (1->6) a linear N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl string. It is an amino hexasaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C44H74N4O31/c1-11(54)45-21-31(64)35(18(8-52)70-39(21)68)76-44-34(67)38(79-42-23(47-13(3)56)30(63)26(59)16(6-50)72-42)28(61)20(75-44)10-69-40-24(48-14(4)57)32(65)36(19(9-53)74-40)77-43-33(66)37(27(60)17(7-51)73-43)78-41-22(46-12(2)55)29(62)25(58)15(5-49)71-41/h15-44,49-53,58-68H,5-10H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)/t15-,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-,41+,42+,43+,44+/m1/s1

Molecular Properties:
- Polar Surface Area: 542.0 Ų
- LogP: -12.2