Molecule ID: 51351725

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

Description: The molecule is a branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C40H68N2O31/c1-9(48)41-17-22(53)33(72-39-28(59)25(56)20(51)12(4-44)66-39)16(64-35(17)62)8-63-37-29(60)26(57)32(15(7-47)69-37)71-40-30(61)34(21(52)13(5-45)67-40)73-36-18(42-10(2)49)23(54)31(14(6-46)68-36)70-38-27(58)24(55)19(50)11(3-43)65-38/h11-40,43-47,50-62H,3-8H2,1-2H3,(H,41,48)(H,42,49)/t11-,12-,13-,14-,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+/m1/s1

Molecular Properties:
- Polar Surface Area: 524.0 Ų
- LogP: -12.2