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| CAS No.: | 4075-07-4 |
|---|---|
| Name: | 4,16-Androstadien-3-one |
| Molecular Structure: | |
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| Formula: | C19H26O |
| Molecular Weight: | 270.415 |
| Synonyms: | 4,16-Androstadien-3-one;Androstadienone;NSC 93234;D4,16-Androstadien-3-one; |
| Density: | 1.07 g/cm3 |
| Melting Point: | 131.5-133.5 °C |
| Boiling Point: | 390.3 °C at 760mmHg |
| Flash Point: | 179.2 °C |
| PSA: | 17.07000 |
| LogP: | 4.68440 |
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- 19865-18-0
17β-methoxycarbonyloxy-androst-4-en-3-one
- 4075-07-4
4,16-androstadien-3-one
| Conditions | Yield |
|---|---|
| In toluene at 460℃; | 90% |
| In acetone; toluene | 90% |
- 3396-11-0
cesium acetate
- 182243-71-6
Chloro-methanesulfonic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
A
- 4075-07-4
4,16-androstadien-3-one
B
- 1425-09-8
3-oxoandrost-4-en-17α-yl acetate
| Conditions | Yield |
|---|---|
| With 18-crown-6 ether In benzene for 72h; Heating; | A 10% B 76% |
- 182243-71-6
Chloro-methanesulfonic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
A
- 4075-07-4
4,16-androstadien-3-one
B
- 1425-09-8
3-oxoandrost-4-en-17α-yl acetate
| Conditions | Yield |
|---|---|
| With 18-crown-6 ether; cesium acetate In benzene for 72h; Heating; | A 10% B 76% |
| Conditions | Yield |
|---|---|
| Stage #1: 17β-tosyloxyandrostan-4-en-3-one With tetrabutylammonium acetate In 1-methyl-pyrrolidin-2-one at 160℃; for 4h; Stage #2: With potassium hydroxide In ethanol at 20℃; for 48h; | 61% |
| With aluminum oxide In benzene for 20h; Heating; |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; 2,2,6,6-tetramethylheptane-3,5-dione; potassium carbonate In dimethyl sulfoxide at 100℃; for 24h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; | A 55% B 15 %Spectr. |
| With copper(l) iodide; potassium carbonate; butane-2,3-dione dioxime In dimethyl sulfoxide at 100℃; for 24h; Reagent/catalyst; Inert atmosphere; | A 8 %Spectr. B 72 %Spectr. |
- 4075-07-4
4,16-androstadien-3-one
| Conditions | Yield |
|---|---|
| at 600℃; under 0.00750075 Torr; for 1h; Flash vacuum pyrolysis; | 29% |
- 36025-82-8
3-oxoandrost-4-en-17α-yl benzoate
- 4075-07-4
4,16-androstadien-3-one
| Conditions | Yield |
|---|---|
| at 300℃; Erhitzen unter Stickstoff; | |
| at 300℃; |
| Conditions | Yield |
|---|---|
| With cyclohexanone; aluminum isopropoxide; toluene |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 76 percent / pyridine; various solvent(s) / 24 h / 0 °C 2: 90 percent / toluene / 460 °C View Scheme | |
| (i) MeSO2Cl, Py, (ii) LiCl, DMF; Multistep reaction; |
- 159949-15-2
testosterone triflate
B
- 38978-06-2
17-methyl-18-norandrosta-4,13(17)-dien-3-one
C
- 4075-07-4
4,16-androstadien-3-one
| Conditions | Yield |
|---|---|
| With lithium azide In N,N-dimethyl-formamide at 25℃; for 0.5h; Substitution; |
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Specification
The IUPAC name of 4,16-Androstadien-3-one is (8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 4075-07-4, it is also named as Androsta-4,16-dien-3-one (8CI)(9CI). It has strong pheromone-like activities in humans. And it is a metabolite of the sex hormone testosterone. However, this chemical does not exhibit any known androgenic or anabolic effects.
The other characteristics of 4,16-Androstadien-3-one can be summarized as: (1)ACD/LogP: 5.03; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.559; (8)Molar Refractivity: 81.51 cm3; (9)Molar Volume: 252.2 cm3; (10)Polarizability: 32.31×10-24 cm3; (11)Surface Tension: 40.4 dyne/cm; (12)Flash Point: 179.2 °C; (13)Enthalpy of Vaporization: 63.97 kJ/mol; (14)Boiling Point: 390.3 °C at 760 mmHg; (15)Vapour Pressure: 2.69E-06 mmHg at 25°C; (16)Tautomer Count: 5; (17)Exact Mass: 270.198365; (18)MonoIsotopic Mass: 270.198365; (19)Topological Polar Surface Area: 17.1; (20)Heavy Atom Count: 20; (21)Complexity: 514; (22)Defined Atom StereoCenter Count: 5.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C4\C=C3/C(C)(C2CCC1(/C=C\CC1C2CC3)C)CC4
2. InChI:InChI=1/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3
3. InChIKey:HNDHDMOSWUAEAW-UHFFFAOYAK