[(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] 2,6-dichloro-5-fluoropyridine-3-carboxylate
PubChem CID: 24853744
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| Compound Synonyms | CHEMBL256112 |
|---|---|
| Topological Polar Surface Area | 74.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] 2,6-dichloro-5-fluoropyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C32H42Cl2FNO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUXCOQYEBXUXMX-NCLPYWGKSA-N |
| Fcsp3 | 0.65625 |
| Logs | -6.995 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.781 |
| Compound Name | [(2R,4R,6R)-11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl] 2,6-dichloro-5-fluoropyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 609.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 609.242 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.33377548292683 |
| Inchi | InChI=1S/C32H42Cl2FNO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-25(39-30(38)26-21-27(35)29(34)36-28(26)33)22-32(40-24)19-18-31(41-32)16-14-23(37)15-17-31/h14-17,21,24-25H,2-13,18-20,22H2,1H3/t24-,25-,32-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@@H]1C[C@H](C[C@@]2(O1)CCC3(O2)C=CC(=O)C=C3)OC(=O)C4=CC(=C(N=C4Cl)Cl)F |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Aculeatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all