Molecule ID: 52921647

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

Description: The molecule is a methyl glycoside derived from a hexasaccharide consisting of three units N-acetyllactosamine coupled in a linear sequence by beta-(1->3') linkages. It is a methyl glycoside, a hexasaccharide derivative and a glucosamine oligosaccharide.

SMILES: CO[C@@H]1O[C@H](CO)[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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O

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

InChI: InChI=1S/C43H73N3O31/c1-11(53)44-20-26(59)33(17(8-50)70-38(20)66-4)74-42-31(64)36(24(57)15(6-48)68-42)77-40-22(46-13(3)55)28(61)35(19(10-52)72-40)75-43-32(65)37(25(58)16(7-49)69-43)76-39-21(45-12(2)54)27(60)34(18(9-51)71-39)73-41-30(63)29(62)23(56)14(5-47)67-41/h14-43,47-52,56-65H,5-10H2,1-4H3,(H,44,53)(H,45,54)(H,46,55)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+/m1/s1

Molecular Properties:
- Polar Surface Area: 522.0 Ų
- LogP: -11.7