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| CAS No.: | 434-03-7 |
|---|---|
| Name: | Ethisterone |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C21H28O2 |
| Molecular Weight: | 312.452 |
| Synonyms: | Gestoral;Testosterone, 17-ethynyl-;17-Hydroxy-17-alpha-pregn-4-en-20-yn-3-one;Trosinone;Ora-Lutin;Etisterona [INN-Spanish];Progestin P;Lutocylol;17-alpha-Pregn-4-en-20-yn-3-one, 17-hydroxy-;Ethinyltestosterone;Ethinyl testosterone;(10R,13S,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;Prone;Prodoxan;Anhydroxyprogesterone;Colutoid;17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;17-alpha-Ethynyltestosterone;17alpha-Ethynyltestosterone;Etisterone [DCIT];Aethisteronum;17-Ethynyl-17beta-hydroxyandrost-4-en-3-one;Androst-4-en-3-one, 17alpha-ethynyl-17-hydroxy-;Produxan;17-Ethinyltestosterone;Aethisteron;(17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;17.alpha.-Pregn-4-en-20-yn-3-one, 17-hydroxy-;Progestoral;Progestolets;Ethisteronum [INN-Latin];Progestab;Pregn-4-en-20-yn-3-one,17-hydroxy-,(17R)-;Primolut C;Ethynyltestosterone;17.alpha.-Ethynyltestosterone;Prodroxan;Pregn-4-en-20-yn-3-one, 17-hydroxy-, (17.alpha.)-;Ethisterone [BAN:INN];Androst-4-en-3-one, 17.alpha.-ethynyl-17-hydroxy-;Pregn-4-en-20-yn-3-one, 17-hydroxy-, (17alpha)- (9CI);17-Ethinyl testosterone;17-beta-Hydroxy-17-alpha-ethynyl-4-androsten-3-one;Nugestoral;Pranone;Prolutol; |
| EINECS: | 207-096-5 |
| Density: | 1.13 g/cm3 |
| Melting Point: | 263-269 °C(lit.) |
| Boiling Point: | 446.4 °C at 760mmHg |
| Flash Point: | 190.2 °C |
| Solubility: | soluble in chloroform, DMSO (0.05 mg/ml), acetone (slightly ), ethanol (<1 mg/ml at 25°C), and water (<1 mg/ml at 25°C). |
| Appearance: | Off-white powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 40-48 |
| Safety: | 22-24/25 |
| Transport Information: | UN 2811 |
| PSA: | 37.30000 |
| LogP: | 3.88260 |
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Specification
The IUPAC name of Gestoral is (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one. With the CAS registry number 434-03-7, it is also named as 17-Ethinyl testosterone. The product's categories are Steroids; Acetylenes; Biochemistry; Functionalized Acetylenes; Hydroxyketosteroids; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. It is off-white powder which is slightly soluble in ethanol, acetone, ethyl ether, chloroform and vegetable oils, insoluble in water in fact.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.86; (4)ACD/LogD (pH 7.4): 3.86; (5)ACD/BCF (pH 5.5): 508.47; (6)ACD/BCF (pH 7.4): 508.47; (7)ACD/KOC (pH 5.5): 3011.26; (8)ACD/KOC (pH 7.4): 3011.25; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.572; (13)Molar Refractivity: 90.21 cm3; (14)Molar Volume: 274.1 cm3; (15)Polarizability: 35.76×10-24 cm3; (16)Surface Tension: 48 dyne/cm; (17)Enthalpy of Vaporization: 81.31 kJ/mol; (18)Vapour Pressure: 7.59E-10 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 5; (21)Exact Mass: 312.20893; (22)MonoIsotopic Mass: 312.20893; (23)Topological Polar Surface Area: 37.3; (24)Heavy Atom Count: 23; (25)Complexity: 638.
Uses of Gestoral: It is used as a testosterone derivative with effects similar to progestational. And it is also used as synthetic progestogen, metabolite of Danazol and intermediate in the synthesis of Spironolacton. In addition, this chemical can be used in the treatment of uterine bleeding or menorrhagia.
When you are using this chemical, please be cautious about it as the following:
It has limited evidence of a carcinogenic effect. And it also has danger of serious damage to health by prolonged exposure. So people should not breathe dust and avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C4\C=C3/[C@]([C@H]2CC[C@]1([C@@H](CC[C@]1(C#C)O)[C@@H]2CC3)C)(C)CC4
2. InChI:InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1