Molecule ID: 91825700

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

Description: The molecule is a linear amino hexasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3), (1->4), (1->3) and (1->4). It is an amino hexasaccharide and a glucosamine oligosaccharide.

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](N=C(C)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@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C50H82N4O39/c1-13(63)51-27-33(74)37(21(9-59)83-43(27)78)87-45-35(76)41(30(71)18(6-56)84-45)89-44-28(52-14(2)64)34(75)38(22(10-60)86-44)88-46-36(77)42(31(72)19(7-57)85-46)93-50(48(81)82)4-16(66)26(54-24(69)12-62)40(92-50)32(73)20(8-58)90-49(47(79)80)3-15(65)25(53-23(68)11-61)39(91-49)29(70)17(67)5-55/h15-22,25-46,55-62,65-67,70-78H,3-12H2,1-2H3,(H,51,63)(H,52,64)(H,53,68)(H,54,69)(H,79,80)(H,81,82)/t15-,16-,17+,18+,19+,20+,21+,22+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43?,44-,45-,46-,49+,50-/m0/s1

Molecular Properties:
- Polar Surface Area: 697.0 Ų
- LogP: -14.7