Molecule ID: 53239708

IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-[(2S,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-4-hydroxyoxan-2-yl]methyl hydrogen sulfate

Description: The molecule is an amino pentasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosaminyl unit and a D-galactosyl residue are linked respectively beta(1->6) and beta(1->3) to an N-acetyl-D-galactosamine residue. It is an oligosaccharide sulfate and an amino pentasaccharide.

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

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

InChI: InChI=1S/C34H58N2O28S/c1-8-17(41)22(46)25(49)32(57-8)64-29-24(48)19(43)12(5-38)60-34(29)62-27-14(7-56-65(52,53)54)61-31(15(21(27)45)35-9(2)39)55-6-13-20(44)28(16(30(51)58-13)36-10(3)40)63-33-26(50)23(47)18(42)11(4-37)59-33/h8,11-34,37-38,41-51H,4-7H2,1-3H3,(H,35,39)(H,36,40)(H,52,53,54)/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: 476.0 Ų
- LogP: -10.0