Molecule ID: 86289157

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

Description: The molecule is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose residue is 4-dehydroxylated and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.

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

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

InChI: InChI=1S/C21H37NO14/c1-7-13(27)15(29)16(30)21(32-7)36-18-12(22-8(2)25)19(31-3)34-11(6-24)17(18)35-20-14(28)10(26)4-9(5-23)33-20/h7,9-21,23-24,26-30H,4-6H2,1-3H3,(H,22,25)/t7-,9-,10-,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: -4.9