(3R,7S,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-1(12),10-diene-2,4,9-trione
PubChem CID: 145976840
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| Compound Synonyms | CHEMBL4205145 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,7S,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-1(12),10-diene-2,4,9-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMNBPTKCGIYDOO-ZAVNVGKGSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.2 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.904 |
| Compound Name | (3R,7S,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-1(12),10-diene-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.723535 |
| Inchi | InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h8,11,16H,6-7,9-10H2,1-5H3/b12-8-/t11-,16+,20-/m1/s1 |
| Smiles | C[C@@H]1CC/2=C(C1)C(=O)[C@@]3([C@@H](CC(=O)/C(=C2)/C)C(CC3=O)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients