(4aR)-7-tert-butyl-6,10-dihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID: 162855279
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aR)-7-tert-butyl-6,10-dihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C21H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQXBACZATWJMSK-OAQYLSRUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.839 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.144 |
| Compound Name | (4aR)-7-tert-butyl-6,10-dihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6620024 |
| Inchi | InChI=1S/C21H28O3/c1-19(2,3)14-10-12-13(11-15(14)22)21(6)9-7-8-20(4,5)18(21)17(24)16(12)23/h10-11,22,24H,7-9H2,1-6H3/t21-/m1/s1 |
| Smiles | C[C@]12CCCC(C1=C(C(=O)C3=CC(=C(C=C23)O)C(C)(C)C)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients