Molecule ID: 46878553

IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[(2S,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(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]oxy-2,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is an amino tetrasaccharide and epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a lactosyl moiety attached at the 3-position via an alpha-linkage and an alpha-N-acetylglucosaminyl residue at the 2-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C27H47NO22/c1-6(33)28-11-14(37)12(35)8(3-30)44-25(11)50-23-22(19(42)20(7(34)2-29)47-24(23)43)49-27-18(41)16(39)21(10(5-32)46-27)48-26-17(40)15(38)13(36)9(4-31)45-26/h7-27,29-32,34-43H,2-5H2,1H3,(H,28,33)/t7-,8+,9+,10+,11+,12+,13-,14+,15-,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 377.0 Ų
- LogP: -8.5