Molecule ID: 91859194

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

Description: The molecule is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the hydroxy group at position 6 of the acetamidoglucosyl group has been glycosylated by a 2-acetamido-beta-D-galactopyranosyl group. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc.

SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[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](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)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][Ring1][C][O][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][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][O][C@H1][Ring2][Ring2][=N][O]

InChI: InChI=1S/C28H48N2O20/c1-7-15(35)20(40)22(42)27(45-7)50-24-21(41)17(37)11(5-32)48-28(24)49-23-14(30-9(3)34)25(43)46-12(18(23)38)6-44-26-13(29-8(2)33)19(39)16(36)10(4-31)47-26/h7,10-28,31-32,35-43H,4-6H2,1-3H3,(H,29,33)(H,30,34)/t7-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22-,23+,24+,25+,26+,27-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 345.0 Ų
- LogP: -7.4