[(3S,3aS,5E,8R,10E,12aR)-6,10,12a-trimethyl-1-oxo-3-prop-1-en-2-yl-2,3,3a,4,7,8,9,12-octahydrocyclopenta[11]annulen-8-yl] acetate
PubChem CID: 162894064
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,3aS,5E,8R,10E,12aR)-6,10,12a-trimethyl-1-oxo-3-prop-1-en-2-yl-2,3,3a,4,7,8,9,12-octahydrocyclopenta[11]annulen-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRTDHDWIOLZLAW-ZSHOEHSCSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.738 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.835 |
| Compound Name | [(3S,3aS,5E,8R,10E,12aR)-6,10,12a-trimethyl-1-oxo-3-prop-1-en-2-yl-2,3,3a,4,7,8,9,12-octahydrocyclopenta[11]annulen-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.4049689999999995 |
| Inchi | InChI=1S/C22H32O3/c1-14(2)19-13-21(24)22(6)10-9-16(4)12-18(25-17(5)23)11-15(3)7-8-20(19)22/h7,9,18-20H,1,8,10-13H2,2-6H3/b15-7+,16-9+/t18-,19-,20+,22-/m1/s1 |
| Smiles | C/C/1=C\C[C@H]2[C@H](CC(=O)[C@@]2(C/C=C(/C[C@@H](C1)OC(=O)C)\C)C)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients