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| CAS No.: | 16320-04-0 |
|---|---|
| Name: | Gestrinone |
| Molecular Structure: | |
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| Formula: | C21H24O2 |
| Molecular Weight: | 308.42 |
| Synonyms: | 18,19-Dinor-17a-pregna-4,9,11-trien-20-yn-3-one,13-ethyl-17-hydroxy- (8CI);13-Ethyl-17a-ethynyl-17b-hydroxygona-4,9,11-trien-3-one;Dimetriose;Dimetrose;Nemestran;Tridomose; |
| EINECS: | 685-143-2 |
| Density: | 1.189 g/cm3 |
| Melting Point: | 150-152 °C |
| Boiling Point: | 507.638 °C at 760mmHg |
| Flash Point: | 214.913 °C |
| Appearance: | Light yellow solid |
| PSA: | 37.30000 |
| LogP: | 3.72280 |
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- 16320-04-0
gestrinone
| Conditions | Yield |
|---|---|
| With deuterium; platinum(IV) oxide In methanol for 0.916667h; | 81% |
- 16320-04-0
gestrinone
- 618903-56-3
Tetrahydrogestrinone
| Conditions | Yield |
|---|---|
| With hydrogen; platinum(IV) oxide In methanol for 0.916667h; | 78% |
| With hydrogen; palladium 10% on activated carbon at 20℃; under 760.051 Torr; for 1h; | 60% |
| With hydrogen; Lindlar's catalyst In ethanol at 20℃; for 0.5h; | 30.1 mg |
| Multi-step reaction with 2 steps 1: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 2: H2 / Pd/BaSO4 / dioxane / atmospheric pressure View Scheme |
- 16320-04-0
gestrinone
- 54322-37-1
dihydrogestrinone
| Conditions | Yield |
|---|---|
| With pyridine; hydrogen; palladium on activated charcoal In methanol | 75% |
| With hydrogen; Pd-BaSO4 In 1,4-dioxane atmospheric pressure; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol Heating; | 75% |
- 16320-04-0
gestrinone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 2: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 3: 55 percent / KOH / ethanol / 1 h / Heating View Scheme |
- 16320-04-0
gestrinone
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 2: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 3: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 4: H2 / Pd/BaSO4 / dioxane / atmospheric pressure View Scheme |
- 16320-04-0
gestrinone
- 14200-42-1
17β-Hydroxy-3-oxo-13β.17α-diaethyl-gonadien-(4.9)
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 2: H2 / Pd/BaSO4 / dioxane / atmospheric pressure 3: H2 / Pd/BaSO4 / dioxane / atmospheric pressure View Scheme |
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Specification
The Gestrinone, with the CAS registry number 16320-04-0, is also known as 13b-Ethyl-17a-ethynyl-D4,9,11-gonatriene-17b-ol-3-one. It belongs to the product categories of Active Pharmaceutical Ingredients; Hormone; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. This chemical's molecular formula is C21H24O2 and molecular weight is 308.41. What's more, both its IUPAC name and systematic name are the same which is called (8S,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one. Gestrinone is a synthetic steroid hormone that acts as an anti-progestin and also has some androgenic activity.
Physical properties about Gestrinone are: (1)ACD/LogP: 3.314; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.31; (4)ACD/LogD (pH 7.4): 3.31; (5)ACD/BCF (pH 5.5): 194.21; (6)ACD/BCF (pH 7.4): 194.21; (7)ACD/KOC (pH 5.5): 1511.99; (8)ACD/KOC (pH 7.4): 1511.98; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 89.591 cm3; (15)Molar Volume: 259.447 cm3; (16)Polarizability: 35.517×10-24cm3; (17)Surface Tension: 51.505 dyne/cm; (18)Density: 1.189 g/cm3; (19)Flash Point: 214.913 °C; (20)Enthalpy of Vaporization: 89.547 kJ/mol; (21)Boiling Point: 507.638 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C4\C=C3/C(=C2/C=C\[C@]1([C@@H](CC[C@]1(C#C)O)[C@@H]2CC3)CC)CC4
(2) InChI: InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
(3) InChIKey: BJJXHLWLUDYTGC-ANULTFPQSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 1gm/kg (1000mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: OTHER CHANGES | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 16, Pg. 701, 1988. |
| rat | LDLo | intraperitoneal | 1gm/kg (1000mg/kg) | SENSE ORGANS AND SPECIAL SENSES: VISUAL FIELD CHANGES: EYE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 16, Pg. 701, 1988. |
| rat | LDLo | oral | 1gm/kg (1000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 16, Pg. 701, 1988. |