(4aR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
PubChem CID: 162952621
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C20H28O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISHVJVXYPLFKAL-QUCCMNQESA-N |
| Fcsp3 | 0.65 |
| Logs | -6.55 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.681 |
| Compound Name | (4aR,10aR)-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.214 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 284.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.510075171428571 |
| Inchi | InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m1/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@@]3(CCCC([C@H]3CC2=O)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coprosma Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Echinops Kebericho (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stylotrichium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients