Molecule ID: 91972216

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

Description: The molecule is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to alpha-D-galactose. It is an amino heptasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C48H81N3O34/c1-11-24(59)31(66)35(70)45(74-11)84-40-33(68)26(61)16(6-52)79-47(40)82-38-22(50-14(4)57)43(77-18(8-54)28(38)63)73-10-20-30(65)37(21(42(72)76-20)49-13(3)56)81-44-23(51-15(5)58)39(29(64)19(9-55)78-44)83-48-41(34(69)27(62)17(7-53)80-48)85-46-36(71)32(67)25(60)12(2)75-46/h11-12,16-48,52-55,59-72H,6-10H2,1-5H3,(H,49,56)(H,50,57)(H,51,58)/t11-,12-,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-,45-,46-,47-,48-/m0/s1

Molecular Properties:
- Polar Surface Area: 571.0 Ų
- LogP: -11.7