Molecule ID: 86289207

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

Description: The molecule is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. 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](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H](O)[C@@H](O[C@H]5[C@@H]([C@H](O)CO)OC(O)(C(=O)O)C[C@H]5O)O[C@@H]4[C@@H](O)CO)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@H]2O)[C@@H]1O

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

InChI: InChI=1S/C56H94N2O45/c1-12(67)57-23-28(76)25(73)18(7-62)89-48(23)101-46-32(80)31(79)38(15(70)4-59)94-54(46)100-45-37(85)53(95-39-14(69)3-56(88,55(86)87)103-41(39)17(72)6-61)96-40(16(71)5-60)47(45)102-51-35(83)33(81)43(22(11-66)93-51)98-52-36(84)44(27(75)20(9-64)91-52)99-49-24(58-13(2)68)29(77)42(21(10-65)92-49)97-50-34(82)30(78)26(74)19(8-63)90-50/h14-54,59-66,69-85,88H,3-11H2,1-2H3,(H,57,67)(H,58,68)(H,86,87)/t14-,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-,44+,45-,46+,47-,48-,49+,50+,51+,52+,53+,54-,56?/m1/s1

Molecular Properties:
- Polar Surface Area: 760.0 Ų
- LogP: -17.4