Eupalinilide E
PubChem CID: 11188671
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| Compound Synonyms | EUPALINILIDE E, [(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate, ((3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno(4,5-b)furan-4-yl) (E)-2-methylbut-2-enoate, CHEMBL463970, 757202-17-8 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4R,6R,6aS,7R,9aR,9bR)-6-(chloromethyl)-6,7-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H25ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RQLHOJWFBMNYHW-PBDZIAQESA-N |
| Fcsp3 | 0.6 |
| Logs | -2.319 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.182 |
| Compound Name | Eupalinilide E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.134 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.134 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1012754000000005 |
| Inchi | InChI=1S/C20H25ClO6/c1-5-9(2)18(23)26-13-7-20(25,8-21)16-12(22)6-10(3)14(16)17-15(13)11(4)19(24)27-17/h5-6,12-17,22,25H,4,7-8H2,1-3H3/b9-5+/t12-,13-,14+,15-,16-,17-,20+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H](C=C([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)C)O)(CCl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all