7Alpha-Ethoxyroyleanone
PubChem CID: 56679842
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| Compound Synonyms | 7Alpha-Ethoxyroyleanone, CHEMBL1813343 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOEPRXLQJNDRJT-QLEMLULZSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.408 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.785 |
| Compound Name | 7Alpha-Ethoxyroyleanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8191628 |
| Inchi | InChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,23H,7-11H2,1-6H3/t13-,14+,22+/m1/s1 |
| Smiles | CCO[C@@H]1C[C@@H]2[C@](CCCC2(C)C)(C3=C1C(=C(C(=O)C3=O)C(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients