Lonijaposide J
PubChem CID: 56599869
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| Compound Synonyms | Lonijaposide J, CHEBI:69648, methyl (2S,3R,4S)-3-ethenyl-4-((E)-2-(1-(2-hydroxyethyl)pyridin-1-ium-3-yl)ethenyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylate, chloride, methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, chloride, CHEMBL1928048, Q27137989 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (2S,3R,4S)-3-ethenyl-4-[(E)-2-[1-(2-hydroxyethyl)pyridin-1-ium-3-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, chloride |
| Prediction Hob | 0.0 |
| Molecular Formula | C24H32ClNO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXVSHRKSOYHAHU-GVTJHXRVSA-M |
| Fcsp3 | 0.5 |
| Logs | -1.289 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.102 |
| Compound Name | Lonijaposide J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 529.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 529.171 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 530.0 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.815947333333335 |
| Inchi | InChI=1S/C24H32NO10.ClH/c1-3-15-16(7-6-14-5-4-8-25(11-14)9-10-26)17(22(31)32-2)13-33-23(15)35-24-21(30)20(29)19(28)18(12-27)34-24, /h3-8,11,13,15-16,18-21,23-24,26-30H,1,9-10,12H2,2H3, 1H/q+1, /p-1/b7-6+, /t15-,16+,18-,19-,20+,21-,23+,24+, /m1./s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C=C/C2=C[N+](=CC=C2)CCO)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O.[Cl-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
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