[(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate
PubChem CID: 101248964
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XSEUJTRCOWEKGS-KJIVZFOASA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.937 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.487 |
| Compound Name | [(2R,3S,3aE,5S,8R,9Z,11R,12aS)-2,5,11-trimethyl-6,12-dioxo-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulen-3-yl] 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 | -4.2837636 |
| Inchi | InChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7-,19-9+/t13-,14+,15-,17+,18+,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2/C(=C\[C@@H](C(=O)C[C@H](/C=C\[C@H](C2=O)C)C(=C)C)C)/[C@H]1OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients