Molecule ID: 145712509

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

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 hydroxy group at the reducing-end anomeric centre is methylated. 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](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](O)[C@H]1N=C(C)O

SELFIES: [C][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][Ring2][O][N][=C][Branch1][C][C][O]

InChI: InChI=1S/C27H47NO21/c1-7(32)28-12-15(35)23(49-27-20(40)17(37)14(34)9(4-30)45-27)11(47-24(12)42-2)6-43-25-21(41)18(38)22(10(5-31)46-25)48-26-19(39)16(36)13(33)8(3-29)44-26/h8-27,29-31,33-41H,3-6H2,1-2H3,(H,28,32)/t8-,9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 346.0 Ų
- LogP: -7.9