Molecule ID: 70678959

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

Description: The molecule is an amino oligosaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the mannosyl residue furthest from the reducing end of an alpha-D-GalNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc linear heptasaccharide. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino oligosaccharide.

SMILES: CC(O)=N[C@@H]1[C@@H](O)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7N=C(C)O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O

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

InChI: InChI=1S/C56H94N4O40/c1-13-29(72)38(81)39(82)53(86-13)100-48-47(99-50-26(58-15(3)69)34(77)30(73)18(6-61)88-50)33(76)21(9-64)91-56(48)96-44-24(12-67)93-52(28(37(44)80)60-17(5)71)98-46-32(75)20(8-63)90-55(41(46)84)95-43-23(11-66)92-51(27(36(43)79)59-16(4)70)97-45-31(74)19(7-62)89-54(40(45)83)94-42-22(10-65)87-49(85)25(35(42)78)57-14(2)68/h13,18-56,61-67,72-85H,6-12H2,1-5H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t13-,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+,45-,46-,47-,48+,49+,50+,51-,52-,53-,54-,55-,56-/m0/s1

Molecular Properties:
- Polar Surface Area: 680.0 Ų
- LogP: -14.9