- (7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylicacid g-lactone methyl ester
- (7a,17b)-7-(9-Bromononyl)estra-1,3,5(10)-triene-3,17-diol
- (7a,17b)-7-(9-Bromononyl)-estra-1,3,5(10)-triene-3,17-diol 17-acetate
- (7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol
- (7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol 17-acetate
- (7alpha,14beta)-7-Methylestr-4-ene-3,17-dione
- 95716-71-5Pregna-4,6,9(11)-triene-21-carboxylicacid, 17-hydroxy-3-oxo-, g-lactone, (17a)-
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- 957230-70-53,6-Dibromopyrazin-2-amine
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Cas Database |
| Name |
(7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylicacid g-lactone methyl ester |
EINECS | N/A |
| CAS No. | 95716-70-4 | Density | 1.24 g/cm3 |
| PSA | 69.67000 | LogP | 3.91330 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C24H30O5 | Boiling Point | 580.2 °C at 760 mmHg |
| Molecular Weight | 398.499 | Flash Point | 251.7 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
7a-(Methoxycarbonyl)-9(11)D-canrenone;D9,11-Eplerenone; |
Article Data | 13 |
(7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylicacid g-lactone methyl ester Synthetic route
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride; boron trifluoride diethyl etherate In tetrahydrofuran at 0℃; for 0.166667h; Reagent/catalyst; Temperature; | 90.9% |
- 192704-56-6
11β,17β-dihydroxy-7α-methoxycarbonyl-pregna-4-en-3-one-21-carboxylic acid, γ-lactone
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| With hexafluoropropene-diethylamine adduct; diethyl-(pentafluoro-propenyl)-amine In chloroform at 30℃; for 30h; Solvent; Temperature; Reagent/catalyst; | 90% |
| Stage #1: 11β,17β-dihydroxy-7α-methoxycarbonyl-pregna-4-en-3-one-21-carboxylic acid, γ-lactone With methanesulfonyl chloride; triethylamine In dichloromethane at 5℃; for 1h; Stage #2: With formic acid; potassium formate; acetic anhydride at 70 - 95℃; for 5 - 9h; | 77% |
| With 1H-imidazole; sulfuryl dichloride In tetrahydrofuran at -10 - 20℃; for 1.5h; | 71% |
- 192704-58-8
methyl hydrogen 17α-hydroxy-11α-(methylsulfonyl)oxy-3-oxopregn-4-ene-7α,21-dicarboxylate, γ-lactone
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| With formic acid; potassium formate; acetic anhydride at 70 - 100℃; for 19h; Inert atmosphere; | 80% |
| With formic acid; potassium formate; acetic anhydride at 70 - 105℃; for 6.5h; | 1.9 g |
| Stage #1: methyl hydrogen 17α-hydroxy-11α-(methylsulfonyl)oxy-3-oxopregn-4-ene-7α,21-dicarboxylate, γ-lactone With Isopropenyl acetate; toluene-4-sulfonic acid at 90℃; for 5h; Stage #2: With sodium acetate; acetic acid at 100℃; for 1h; | 0.4 g |
- 192704-56-6
11β,17β-dihydroxy-7α-methoxycarbonyl-pregna-4-en-3-one-21-carboxylic acid, γ-lactone
B
- 192704-70-4
7-methyl hydrogen 17α-hydroxy-3-oxopregna-4,11-diene-7α,21-dicarboxylate, γ-lactone
C
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: 11β,17β-dihydroxy-7α-methoxycarbonyl-pregna-4-en-3-one-21-carboxylic acid, γ-lactone With methanesulfonyl chloride; triethylamine In dichloromethane at 0℃; for 1.41667h; Stage #2: With formic acid; potassium formate; acetic anhydride at 40 - 95℃; for 2h; | A 2.27 g B 3.72 g C 68.8% |
| Stage #1: 11β,17β-dihydroxy-7α-methoxycarbonyl-pregna-4-en-3-one-21-carboxylic acid, γ-lactone With sulfuryl dichloride In tetrahydrofuran at -70℃; for 0.5h; Stage #2: With 1H-imidazole In tetrahydrofuran at -70 - 20℃; for 2h; | |
| Stage #1: 11β,17β-dihydroxy-7α-methoxycarbonyl-pregna-4-en-3-one-21-carboxylic acid, γ-lactone With methanesulfonyl chloride; triethylamine In dichloromethane at -5 - 0℃; for 1.33333h; Stage #2: With sodium acetate; acetic anhydride; acetic acid In dichloromethane at 55 - 135℃; for 1.5 - 2h; |
- 67-56-1
methanol
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| With ozone at -50℃; | 49.31% |
- 186581-53-3, 908094-01-9
diazomethane
- 95716-74-8
17β-hydroxypregna-4,9(11)-dien-3-one-7α,21-dicarboxylic acid γ-lactone
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| In diethyl ether; dichloromethane for 0.166667h; | 2.7 g |
- 77-78-1
dimethyl sulfate
- 95716-74-8
17β-hydroxypregna-4,9(11)-dien-3-one-7α,21-dicarboxylic acid γ-lactone
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| In water; acetone at 45℃; for 3h; | 50.94 g |
| With tetra(n-butyl)ammonium hydrogensulfate; sodium carbonate In dichloromethane; water at 20 - 25℃; for 11.5h; | |
| Stage #1: dimethyl sulfate; 17β-hydroxypregna-4,9(11)-dien-3-one-7α,21-dicarboxylic acid γ-lactone In water; acetone at 45℃; for 3h; Stage #2: With potassium hydrogencarbonate; triethylamine In water; acetone at 45℃; for 1h; |
- 610785-40-5
17β-hydroxy-7α-(5'-methyl-2'-furyl)-pregna-4,9(11)-dien-3-one-21-carboxylic acid γ-lactone
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: potassium acetate; dibromantin / acetone; H2O / -10 °C 2.1: aq. HCl / CH2Cl2 / 2.5 h / 20 °C 3.1: O3/O2 / CH2Cl2; propan-2-ol / 0.17 h / -55 °C 3.2: dimethylsilfide / CH2Cl2; propan-2-ol / 0.83 h / 20 °C 4.1: 0.865 mg / H2O2; KHCO3 / H2O; methanol / 16 h / 20 °C 5.1: 50.94 g / acetone; H2O / 3 h / 45 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: potassium acetate; dibromantin / acetone; H2O / -10 °C 2.1: O3/O2; H2O / CH2Cl2; propan-2-ol / 0.04 h / -55 °C 2.2: dimethylsilfide / CH2Cl2; propan-2-ol / 0.75 h / 20 °C 2.3: 86.1 percent / H2O2; KHCO3 / H2O; methanol / 15 h / 20 °C 3.1: 50.94 g / acetone; H2O / 3 h / 45 °C View Scheme | |
| Multi-step reaction with 5 steps 1.1: O3/O2 / CH2Cl2; methanol / -78 °C 1.2: O2; trimethylphosphite / 1 h / 20 °C 2.1: 1.40 g / aq. HCl / 0.33 h / 20 °C 3.1: O3/O2 / CH2Cl2 / -78 - 20 °C 4.1: H2O2; KHCO3 / H2O / 1.5 h / 20 °C 5.1: 50.94 g / acetone; H2O / 3 h / 45 °C View Scheme |
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 0.865 mg / H2O2; KHCO3 / H2O; methanol / 16 h / 20 °C 2: 50.94 g / acetone; H2O / 3 h / 45 °C View Scheme |
- 610785-44-9
17β-hydroxy-7α-(2'-hydroperoxy-2'-methoxyacetyl)-pregna-4,9(11)-dien-3-one-21-carboxylic acid γ-lactone
- 95716-70-4
17α-pregna-4,9(11)-diene-7α,21-dicarboxylic acid-17β-hydroxy-3-oxo-γ-lactone-7-methyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: H2O2; KHCO3 / H2O / 1.5 h / 20 °C 2: 50.94 g / acetone; H2O / 3 h / 45 °C View Scheme |
(7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylicacid g-lactone methyl ester Specification
The (7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylicacid g-lactone methyl ester is an organic compound with the formula C24H30O5. The systematic name of this chemical is methyl (7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-carboxylate. With the CAS registry number 95716-70-4, it is also named as Eplerenone Intermediate. The product's category is Intermediate of Eplerenone.
The other characteristics of (7a,17a)-17-Hydroxy-3-oxo-pregna-4,9(11)-diene-7,21-dicarboxylicacid g-lactone methyl ester can be summarized as: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.2; (6)ACD/BCF (pH 7.4): 37.2; (7)ACD/KOC (pH 5.5): 463.21; (8)ACD/KOC (pH 7.4): 463.21; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.67 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 106.11 cm3; (15)Molar Volume: 320.6 cm3; (16)Polarizability: 42.06×10-24 cm3; (17)Surface Tension: 49.5 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 251.7 °C; (20)Enthalpy of Vaporization: 86.79 kJ/mol; (21)Boiling Point: 580.2 °C at 760 mmHg; (22)Vapour Pressure: 1.87E-13 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:C[C@]12CCC(=O)C=C1C[C@H](C3C2=CC[C@]4(C3CC[C@@]45CCC(=O)O5)C)C(=O)OC
2. InChI:InChI=1/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18?,20?,22+,23+,24-/m1/s1
3. InChIKey:GWEKWJOSBYDYDP-CQPWOFQEBB
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