[(1S,3E,5R,7S,10R,11E,13R,14R)-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate
PubChem CID: 145967978
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| Compound Synonyms | CHEMBL4217960 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3E,5R,7S,10R,11E,13R,14R)-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZARYWNXYJJMANT-LXHCUGQGSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -2.547 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.305 |
| Compound Name | [(1S,3E,5R,7S,10R,11E,13R,14R)-3,6,6,10,14-pentamethyl-2,9-dioxo-13-tricyclo[10.3.0.05,7]pentadeca-3,11-dienyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9465636000000006 |
| Inchi | InChI=1S/C22H30O4/c1-11-7-16-15(8-13(3)21(16)26-14(4)23)20(25)12(2)9-17-18(10-19(11)24)22(17,5)6/h7,9,11,13,15,17-18,21H,8,10H2,1-6H3/b12-9+,16-7+/t11-,13-,15+,17-,18+,21-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2/C(=C\[C@H](C(=O)C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)C)/[C@@H]1OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients