Molecule ID: 52921664

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

Description: The molecule is a branched amino hexasaccharide composed of the linear tetrasaccharide alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-beta-GlcNAc having an alpha-Fuc-(1->2)-alpha-Fuc moiety attached at the 3-position of the terminal beta-GlcNAc.

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

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

InChI: InChI=1S/C40H68N2O27/c1-9-19(47)24(52)28(56)37(59-9)68-33-26(54)21(49)11(3)61-39(33)66-31-18(42-14(6)46)36(64-15(7-43)23(31)51)65-30-16(8-44)63-35(58)17(41-13(5)45)32(30)67-40-34(27(55)22(50)12(4)62-40)69-38-29(57)25(53)20(48)10(2)60-38/h9-12,15-40,43-44,47-58H,7-8H2,1-6H3,(H,41,45)(H,42,46)/t9-,10-,11-,12-,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-/m0/s1

Molecular Properties:
- Polar Surface Area: 443.0 Ų
- LogP: -9.1