Molecule ID: 70698324

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is a branched amino hexasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues, linked (2->3), (1->4), (1->3) and (1->4), to the non-terminal N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.

SMILES: CC(O)=N[C@@H]1[C@@H](O)[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@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O

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

InChI: InChI=1S/C45H75N3O33/c1-11-24(59)29(64)30(65)41(71-11)78-36-23(48-14(4)56)40(79-37-26(61)17(7-50)73-42(31(37)66)76-33-19(9-52)72-39(68)22(28(33)63)47-13(3)55)75-20(10-53)34(36)77-43-32(67)38(27(62)18(8-51)74-43)81-45(44(69)70)5-15(57)21(46-12(2)54)35(80-45)25(60)16(58)6-49/h11,15-43,49-53,57-68H,5-10H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,69,70)/t11-,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-,45-/m0/s1

Molecular Properties:
- Polar Surface Area: 570.0 Ų
- LogP: -12.0