(4bS,8aS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione
PubChem CID: 45109910
Connections displayed (default: 10).
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FJUSKWFHSTVMNR-AZUAARDMSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.495 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.544 |
| Compound Name | (4bS,8aS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.016635 |
| Inchi | InChI=1S/C20H26O3/c1-11(2)16-12-9-15(22)18-19(3,4)7-6-8-20(18,5)13(12)10-14(21)17(16)23/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C(=O)C=C2C1=CC(=O)[C@@H]3[C@@]2(CCCC3(C)C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients