Molecule ID: 91862595

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[[(2R,3R,4R,5R,6S)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-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 pentasaccharide comprising alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->4) and (1->6), to the galactosamine residue of which is also linked (1->3) a beta-D-galactosyl residue.

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](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[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][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][Branch2][#Branch1][=Branch2][C][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][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][=Branch1][C][O]

InChI: InChI=1S/C39H65N3O29/c1-10(47)40-19-13(50)4-39(38(61)62,70-32(19)22(52)14(51)5-43)71-33-24(54)16(7-45)66-37(29(33)59)68-30-17(8-46)67-35(20(26(30)56)41-11(2)48)63-9-18-25(55)31(21(34(60)64-18)42-12(3)49)69-36-28(58)27(57)23(53)15(6-44)65-36/h13-37,43-46,50-60H,4-9H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36-,37-,39-/m0/s1

Molecular Properties:
- Polar Surface Area: 511.0 Ų
- LogP: -10.9