(3S,7R,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-10,12-diene-2,4,9-trione
PubChem CID: 9944685
Connections displayed (default: 10).
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,7R,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-10,12-diene-2,4,9-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYBGBKQPLBAYQG-YHDCGXKCSA-N |
| Fcsp3 | 0.65 |
| Logs | -6.079 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.647 |
| Compound Name | (3S,7R,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-10,12-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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6479350000000004 |
| 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/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14?,16+,20-/m0/s1 |
| Smiles | C[C@@H]1CC2C(=C1)/C=C(\C(=O)C[C@H]3[C@](C2=O)(C(=O)CC3(C)C)C)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Source_db:cmaup_ingredients