Molecule ID: 53262341

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

Description: The molecule is a seven-membered glucosamine oligosaccharide made up from one glucose, one fucose, two glucosamine and three galactose units in a linear sequence, linked as shown.

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

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

InChI: InChI=1S/C46H78N2O35/c1-10-21(57)27(63)31(67)43(71-10)83-39-28(64)22(58)13(4-49)75-46(39)80-35-18(9-54)77-42(20(26(35)62)48-12(3)56)81-37-23(59)14(5-50)73-44(32(37)68)78-34-17(8-53)76-41(19(25(34)61)47-11(2)55)82-38-24(60)15(6-51)74-45(33(38)69)79-36-16(7-52)72-40(70)30(66)29(36)65/h10,13-46,49-54,57-70H,4-9H2,1-3H3,(H,47,55)(H,48,56)/t10-,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?,41-,42-,43-,44-,45-,46-/m0/s1

Molecular Properties:
- Polar Surface Area: 583.0 Ų
- LogP: -13.3