Molecule ID: 70680319

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

Description: The molecule is a branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups and the reducing-end N-acetyl-beta-D-glucosamine residue is substituted at position 6 by an alpha-L-fucosyl group. It has a role as an epitope. It is an amino octasaccharide and a glucosamine 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]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O

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

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