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11A-HYDROXY-18-METHYL-ESTR-4-ENE-3,17-DIONE CAS: #53067-82-6
IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name11A-HYDROXY-18-METHYL-ESTR-4-ENE-3,17-DIONEIUPAC Name(8S,9S,10R,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopentaphenanthrene-3,17-dione Molecular StructureCAS Registry Number 53067-82-6Synonyms11a-Hydroxy-18-methylestr-4-ene-3,17-dione53067-82-6(8S,9S,10R,11R,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopentaphenanthrene-3,17-dioneSCHEMBL1422228DTXSID1057810411alpha-hydroxy-13-ethyl-gon-4-ene-3,17-dione11alpha-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-cyclopentaphenanthrene-3,17(2H,6H)-dione (non-preferred name)Molecular FormulaC19H26O3Molecular Weight302.4InChIInChI=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 KeyJEMKJBGEAVUIOC-ZRTWPRGNSA-N Canonical SMILESCC12C(3(1CCC2=O)CCC4=CC(=O)CC34)O 

Physical Data

AppearanceOff-white crystalline powder

Melting Point, °C 192 - 193

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Chemical shifts1Hchloroform-d1Chemical shifts, Spectrum13Cchloroform-d1

Description (IR Spectroscopy)Solvent (IR Spectroscopy)Bandspotassium 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

ConditionsYieldWith 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

TransportationUnder the room temperature and away from lightHS CodeStorageUnder the room temperature and away from lightShelf Life2 yearsMarket Price

DruglikenessLipinski rules componentMolecular Weight302.414logP1.311HBA3HBD1Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)54.37Rotatable Bond (RotB)1Matching Veber Rules2

Use Pattern11A-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.
https://www.chemwhat.com/11a-hydroxy-18-methyl-estr-4-ene-317-dione-cas53067-82-6/

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