(4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one
PubChem CID: 163077421
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H28O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WESICSBSAXPWBW-UYAOXDASSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.09 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.231 |
| Compound Name | (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-2H-phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.843658581818182 |
| Inchi | InChI=1S/C20H28O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,18,22H,6-7,10-11H2,1-5H3/t18-,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CC[C@H]3[C@@]2(CC(=O)CC3(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients