11A-HYDROXY-18-METHYL-ESTR-4-ENE-3,17-DIONE CAS#: 53067-82-6; ChemWhat Code: 1411632
Identification
| Product Name | 11A-HYDROXY-18-METHYL-ESTR-4-ENE-3,17-DIONE |
| IUPAC Name | (8S,9S,10R,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione |
| Molecular Structure |  |
| CAS Registry Number | 53067-82-6 |
| Synonyms | 11a-Hydroxy-18-methylestr-4-ene-3,17-dione 53067-82-6 (8S,9S,10R,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione SCHEMBL1422228 DTXSID10578104 11alpha-hydroxy-13-ethyl-gon-4-ene-3,17-dione 11alpha-Hydroxy-13-ethylgona-4-ene-3,17-dione (8S,9S,11R,13S,14S)-13-Ethyl-11-hydroxy-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione (non-preferred name) |
| Molecular Formula | C19H26O3 |
| Molecular Weight | 302.4 |
| InChI | InChI=1S/C19H26O3/c1-2-19-10-16(21)18-13-6-4-12(20)9-11(13)3-5-14(18)15(19)7-8-17(19)22/h9,13-16,18,21H,2-8,10H2,1H3/t13-,14-,15-,16+,18+,19-/m0/s1 |
| InChI Key | JEMKJBGEAVUIOC-ZRTWPRGNSA-N |
| Canonical SMILES | CC[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34)O |
Physical Data
| Appearance | Off-white crystalline powder |
| Melting Point, °C |
| 192 – 193 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | potassium bromide |
| Description (UV/VIS Spectroscopy) |
| Absorption maxima |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 11A-HYDROXY-18-METHYL-ESTR-4-ENE-3,17-DIONE CAS 53067-82-6
| Conditions | Yield |
| With hydrogenchloride In tetrahydrofuran; water for 2h; Reflux; Green chemistry; | 90% |
| Experimental Procedure To a 250 ml reaction flask was added compound IV (5 g), 12N hydrochloric acid, tetrahydrofuran (100 ml).The temperature was raised to reflux, and the reaction was stirred for 2 hours; after completion of the reaction, it was neutralized with a saturated aqueous solution of sodium hydrogencarbonate.Neutral (pH=7-8), add ethyl acetate (100 ml), extract and separate,The organic phase was dried over anhydrous sodium sulfate (10 g), filtered, and evaporated to dryness. (4.5 g) Yield: 90%. |
Safety and Hazards
No data available
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 302.414 |
| logP | 1.311 |
| HBA | 3 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 54.37 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 11A-HYDROXY-18-METHYL-ESTR-4-ENE-3,17-DIONE CAS:#53067-82-6 possesses antiandrogenic activity. It can bind to androgen receptors, inhibiting the action of androgens. This potential makes Mifepristone useful in the treatment of certain androgen-dependent tumors and conditions characterized by excessive androgen levels. And 11A-HYDROXY-18-METHYL-ESTR-4-ENE-3,17-DIONE can bind to glucocorticoid receptors and display some glucocorticoid receptor antagonistic activity. |
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| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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| Watson International Limited | Visit Watson Official Website |
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