Molecule ID: 145712510

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

Description: The molecule is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a carbohydrate acid derivative anion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.

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

SELFIES: [C][O][C@@H1][O][C@H1][Branch2][Ring2][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][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][Branch1][C][O][C@H1][Ring2][Ring2][N][N][=C][Branch1][C][C][O-1]

InChI: InChI=1S/C27H45NO22/c1-6(31)28-10-12(33)21(49-26-17(38)13(34)11(32)7(3-29)45-26)9(47-24(10)43-2)5-44-25-19(40)16(37)20(8(4-30)46-25)48-27-18(39)14(35)15(36)22(50-27)23(41)42/h7-22,24-27,29-30,32-40H,3-5H2,1-2H3,(H,28,31)(H,41,42)/p-1/t7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22+,24-,25-,26+,27-/m1/s1

Molecular Properties:
- Polar Surface Area: 366.0 Ų
- LogP: -7.0