CAS No.981-34-0,9beta,11beta-Epoxy-17alpha,21-dihydroxy-16beta-methylene-pregna-1,4-diene-3,20-dione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	981-34-0
Name:	9beta,11beta-Epoxy-17alpha,21-dihydroxy-16beta-methylene-pregna-1,4-diene-3,20-dione
Article Data:	8

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

Synthetic route

: 21-acetoxy-17α-hydroxy-9β,11β-epoxy-16β-methylpregna-4-ene-3,20-dione

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

Conditions

Conditions	Yield
With D-Glucose In aq. phosphate buffer for 76h; Microbiological reaction;	83%

: C25H33BrO7

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

Conditions

Conditions	Yield
In dichloromethane; water at 25 - 30℃; for 1h; Inert atmosphere;	75%
With sodium hydroxide In methanol; dichloromethane at 0 - 5℃;

: Carbonic acid 2-((8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl ester ethyl ester

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

Conditions

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

: C26H36O9S

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

Conditions

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

: C26H33BrO8

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

Conditions

Conditions	Yield
With sodium hydroxide In methanol; dichloromethane; water at -5 - 0℃; for 3h; Inert atmosphere;

: 56665-79-3
17α-hydroxy-16β-methyl-21-ethoxycarbonyloxypregna-1,4,9(11)-triene-3,20-dione

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

Conditions

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

: 116846-77-6
21-Chloro-17α-hydroxy-16β-methylpregna-1,4,9(11)-triene-3,20-dione

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

Conditions

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

: Acetic acid 2-((8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl ester

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

Conditions

Conditions	Yield
With sodium hydroxide; sodium sulfite In methanol; water at 10℃; for 3h;

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

: 378-44-9
betamethasone

Conditions

Conditions	Yield
With hydrogen fluoride In water; N,N-dimethyl-formamide at -15℃;	89%
With hydrogen fluoride

: 981-34-0
17α,21-dihydroxy-9β,11β-epoxy-16β-methylpregna-1,4-diene-3,20-dione

: 1192715-48-2
9β,11β-epoxy-16β-methylandrosta-1,4-diene-3,17-dione

Conditions

Conditions	Yield
With bithmuth(III) triflate hydrate In 1,4-dioxane at 80℃; chemoselective reaction;	45%

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Specification

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