Molecule ID: 53239788

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-5-[(2R,3S,4R,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is a branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.

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)O[C@@](O)(C(=O)O)C[C@H]4O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)O[C@H]([C@@H](O)CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]2OP(=O)(O)OCCN)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C46H79N2O40P/c1-12(55)48-21-25(64)23(62)19(10-53)77-39(21)84-38-36(88-89(74,75)76-3-2-47)28(67)30(14(57)6-49)79-42(38)82-35-29(68)41(80-32(16(59)8-51)37(35)83-40-27(66)26(65)24(63)20(11-54)78-40)81-34-18(5-45(73,43(69)70)86-33(34)17(60)9-52)85-46(44(71)72)4-13(56)22(61)31(87-46)15(58)7-50/h13-42,49-54,56-68,73H,2-11,47H2,1H3,(H,48,55)(H,69,70)(H,71,72)(H,74,75)/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-,38+,39-,40+,41-,42-,45-,46-/m1/s1

Molecular Properties:
- Polar Surface Area: 692.0 Ų
- LogP: -17.2