Molecule ID: 70679212

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

Description: The molecule is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is an amino pentasaccharide 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](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](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][#Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Ring1][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][Ring1][C][O][O][C@H1][Ring2][Branch1][Branch2][O]

InChI: InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(19(45)12(5-38)56-34(29)59-26-13(6-39)54-30(52)15(20(26)46)35-9(2)41)60-31-16(36-10(3)42)21(47)27(14(7-40)57-31)58-33-25(51)23(49)18(44)11(4-37)55-33/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33-,34-/m0/s1

Molecular Properties:
- Polar Surface Area: 425.0 Ų
- LogP: -9.6