Molecule ID: 86289228

IUPAC Name: (4R,5R,6R)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a linear amino tetrasaccharide comprising an N-acetyl-alpha-D-glucosamine residue,two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb and lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.

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

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

InChI: InChI=1S/C30H51NO25/c1-7(36)31-13-15(42)14(41)12(6-35)50-26(13)55-25-17(44)16(43)20(9(38)3-32)52-28(25)54-24-18(45)21(10(39)4-33)51-27(19(24)46)53-22-8(37)2-30(49,29(47)48)56-23(22)11(40)5-34/h8-28,32-35,37-46,49H,2-6H2,1H3,(H,31,36)(H,47,48)/t8-,9+,10+,11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21-,22-,23-,24+,25+,26-,27-,28-,30?/m1/s1

Molecular Properties:
- Polar Surface Area: 435.0 Ų
- LogP: -9.4