[(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
PubChem CID: 162947422
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H36O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPIUBKNTZMBLLI-GGKAOBQUSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.465 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.433 |
| Compound Name | [(1S,3aS,4E,6R,9E,12R,12aR)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.9276674 |
| Inchi | InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3/b12-10+,16-9+/t15-,18+,19-,20+,22-/m1/s1 |
| Smiles | C[C@@H]\1CC/C=C(/C[C@H]([C@@H]2[C@H](CC[C@]2(/C=C1)C)C(C)(C)O)OC(=O)C)\C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients