Molecule ID: 145712513

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

Description: The molecule is a glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It is a glycoside and a primary ammonium ion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.

SMILES: CC(O)=N[C@H]1[C@H](OCCC[NH3+])O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][=Branch1][O][C][C][C][NH3+1][O][C@H1][Branch2][Ring2][O][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][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][Ring2][#C][O]

InChI: InChI=1S/C29H52N2O21/c1-9(35)31-14-17(38)25(52-29-22(43)19(40)16(37)11(6-33)48-29)13(50-26(14)45-4-2-3-30)8-46-27-23(44)20(41)24(12(7-34)49-27)51-28-21(42)18(39)15(36)10(5-32)47-28/h10-29,32-34,36-44H,2-8,30H2,1H3,(H,31,35)/p+1/t10-,11-,12-,13-,14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28+,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 373.0 Ų
- LogP: -8.5