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CAS No.: | 981-34-0 |
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Name: | 9beta,11beta-Epoxy-17alpha,21-dihydroxy-16beta-methylene-pregna-1,4-diene-3,20-dione |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C22H28O5 |
Molecular Weight: | 372.461 |
Synonyms: | 9b-Pregna-1,4-diene-3,20-dione,9,11b-epoxy-17,21-dihydroxy-16b-methyl- (6CI,7CI,8CI);9,11b-Epoxy-17,21-dihydroxy-16b-methyl-9b-pregna-1,4-diene-3,20-dione;Betamethasone 9,11-epoxide; |
EINECS: | 213-563-4 |
Density: | 1.32 g/cm3 |
Melting Point: | 210-220 °C |
Boiling Point: | 564.9 °C at 760 mmHg |
Flash Point: | 198.1 °C |
Appearance: | off-white solid |
PSA: | 87.13000 |
LogP: | 1.88420 |
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
With D-Glucose In aq. phosphate buffer for 76h; Microbiological reaction; | 83% |
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
In dichloromethane; water at 25 - 30℃; for 1h; Inert atmosphere; | 75% |
With sodium hydroxide In methanol; dichloromethane at 0 - 5℃; |
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: phosphorus pentachloride / tetrahydrofuran / 1 h / -85 °C 2: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water / 0.25 h / 10 - 20 °C 3: sodium hydroxide / dichloromethane; water; methanol / 3 h / -5 - 0 °C / Inert atmosphere View Scheme | |
Multi-step reaction with 3 steps 1: phosphorus pentachloride / tetrahydrofuran / 1 h / -85 °C 2: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water; N,N-dimethyl-formamide / 1 h / 20 °C 3: sodium hydroxide / dichloromethane; methanol / 0 - 5 °C View Scheme | |
Multi-step reaction with 4 steps 1: phosphorus pentachloride; pyridine / dichloromethane / 0.75 h / 20 °C 2: dimethyl sulfoxide / 3 h / 90 °C 3: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water / 0.25 h / 10 - 20 °C 4: sodium hydroxide / dichloromethane; water; methanol / 3 h / -5 - 0 °C / Inert atmosphere View Scheme |
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: sodium acetate; acetic acid / 115 °C 2: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water / 0.25 h / 10 - 20 °C 3: sodium hydroxide / dichloromethane; water; methanol / 3 h / -5 - 0 °C / Inert atmosphere View Scheme | |
Multi-step reaction with 3 steps 1: sodium acetate; acetic acid / 115 °C 2: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water; N,N-dimethyl-formamide / 1 h / 20 °C 3: sodium hydroxide / dichloromethane; methanol / 0 - 5 °C View Scheme |
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
With sodium hydroxide In methanol; dichloromethane; water at -5 - 0℃; for 3h; Inert atmosphere; |
17α-hydroxy-16β-methyl-21-ethoxycarbonyloxypregna-1,4,9(11)-triene-3,20-dione
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water; N,N-dimethyl-formamide / 1 h / 20 °C 2: sodium hydroxide / dichloromethane; methanol / 0 - 5 °C View Scheme |
21-Chloro-17α-hydroxy-16β-methylpregna-1,4,9(11)-triene-3,20-dione
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: potassium iodide / N,N-dimethyl-formamide / 3 h / 60 °C 2: perchloric acid; 5,5-dibromohydantoin / water / 3 h / -5 °C 3: sodium sulfite; sodium hydroxide / water; methanol / 3 h / 10 °C View Scheme |
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
With sodium hydroxide; sodium sulfite In methanol; water at 10℃; for 3h; |
Conditions | Yield |
---|---|
With hydrogen fluoride In water; N,N-dimethyl-formamide at -15℃; | 89% |
With hydrogen fluoride |
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione
9β,11β-epoxy-16β-methylandrosta-1,4-diene-3,17-dione
Conditions | Yield |
---|---|
With bithmuth(III) triflate hydrate In 1,4-dioxane at 80℃; chemoselective reaction; | 45% |
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The 9beta,11beta-Epoxy-17,21-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione, also known as 16-beta Methyl Epoxide, is an organic compound with the formula C22H28O5. Its EINECS registry number is 213-563-4. With the CAS registry number 981-34-0, its systematic name is (9β,11β,16β)-17,21-dihydroxy-16-methyl-9,11-epoxypregna-1,4-diene-3,20-dione. In addition, this chemical is metabolite of beclometasone.
Physical properties of 9beta,11beta-Epoxy-17,21-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione: (1)ACD/LogP: 2.23; (2)ACD/LogD (pH 5.5): 2.23; (3)ACD/LogD (pH 7.4): 2.23; (4)ACD/BCF (pH 5.5): 29.15; (5)ACD/BCF (pH 7.4): 29.15; (6)ACD/KOC (pH 5.5): 389.06; (7)ACD/KOC (pH 7.4): 389.06; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.616; (12)Molar Refractivity: 98.28 cm3; (13)Molar Volume: 281.2 cm3; (14)Surface Tension: 58.3 dyne/cm; (15)Density: 1.32 g/cm3; (16)Flash Point: 198.1 °C; (17)Enthalpy of Vaporization: 97.5 kJ/mol; (18)Boiling Point: 564.9 °C at 760 mmHg; (19)Vapour Pressure: 4.09E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CO)[C@]3(O)[C@]2(C[C@@H]5O[C@]45[C@@]/1(/C(=C\C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@@H]3C)C)C
(2)InChI: InChI=1/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,18-,19-,20-,21-,22+/m0/s1
(3)InChIKey: GBDXNHBVYAMODG-DEGNENOVBY