(2R,3R,3aE,5R,8S,9E,11R,12aS)-3-hydroxy-2,5,11-trimethyl-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulene-6,12-dione
PubChem CID: 145967466
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| Compound Synonyms | CHEMBL4212957 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,3aE,5R,8S,9E,11R,12aS)-3-hydroxy-2,5,11-trimethyl-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulene-6,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGXPUQBIIMILAX-LPWZSCPPSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.931 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.04 |
| Compound Name | (2R,3R,3aE,5R,8S,9E,11R,12aS)-3-hydroxy-2,5,11-trimethyl-8-prop-1-en-2-yl-1,2,3,5,7,8,11,12a-octahydrocyclopenta[11]annulene-6,12-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7897342000000003 |
| Inchi | InChI=1S/C20H28O3/c1-11(2)15-7-6-12(3)19(22)17-9-14(5)20(23)16(17)8-13(4)18(21)10-15/h6-8,12-15,17,20,23H,1,9-10H2,2-5H3/b7-6+,16-8+/t12-,13-,14-,15-,17+,20-/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]1O |
| 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