[(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID: 163072055
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C22H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVMIBRAYCQENEA-BHIFYINESA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -7.158 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.079 |
| Compound Name | [(1R,4aS,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 342.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.115169799999999 |
| Inchi | InChI=1S/C22H30O3/c1-14(2)16-7-8-18-17(11-16)19(24)12-20-21(4,13-25-15(3)23)9-6-10-22(18,20)5/h7-8,11,14,20H,6,9-10,12-13H2,1-5H3/t20-,21+,22-/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2=O)(C)COC(=O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients