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CAS No.: | 853-23-6 |
---|---|
Name: | Dehydroepiandrosterone acetate |
Article Data: | 127 |
Molecular Structure: | |
Formula: | C21H30O3 |
Molecular Weight: | 330.467 |
Synonyms: | Androst-5-en-17-one,3b-hydroxy-, acetate (6CI,8CI);17-Oxoandrost-5-en-3b-yl acetate;3b-Acetoxy-5-androstene-17-one;3b-Hydroxy-5-androsten-17-oneacetate;3b-Hydroxyandrost-5-en-17-one3-acetate;Androstenolone acetate;Dehydroisoandrosterone 3-acetate;Prasterone acetate;D5-Dehydroepiandrosterone 3-acetate; |
EINECS: | 212-714-1 |
Density: | 1.12 g/cm3 |
Melting Point: | 168-170 °C |
Boiling Point: | 434.8 °C at 760 mmHg |
Flash Point: | 188.1 °C |
Solubility: | 11.5mg/L(temperature not stated) |
Safety: | 22-24/25 |
PSA: | 43.37000 |
LogP: | 4.45000 |
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid for 0.0111667h; microwave irradiation; | 100% |
With dmap; triethylamine In dichloromethane at 20℃; for 5h; | 100% |
With dmap; triethylamine In dichloromethane at 20℃; for 5h; | 100% |
5α,6α-epoxy-17-oxoandrostan-3β-yl acetate
prasterone acetate
Conditions | Yield |
---|---|
With iodine; triphenylphosphine In dichloromethane | 98% |
3β-acetoxy-17-cycloethylenedioxy-androst-5-ene
prasterone acetate
Conditions | Yield |
---|---|
With Montmorillonite K 10; water In acetone for 9h; Heating; | 98% |
With silica gel; copper(II) sulfate In chloroform for 5h; Heating; | 93% |
3β,17β-Diacetoxy-androsta-5,16-diene
prasterone acetate
Conditions | Yield |
---|---|
With lipase from Candida antarctica In acetonitrile at 30℃; for 3h; | 98% |
Conditions | Yield |
---|---|
With tetrapropylammonium perruthennate; 4 A molecular sieve; 4-methylmorpholine N-oxide In dichloromethane; acetonitrile for 0.75h; | 95% |
acetyl chloride
3-tetrahydropyran-2-yloxy-androst-5-en-17-one
prasterone acetate
Conditions | Yield |
---|---|
In acetone for 5h; Ambient temperature; | 95% |
C24H36O2S2
A
prasterone acetate
B
Acetic acid (2S,4aR,4bS,6aS,12aS,12bR)-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,9,10,12,12a,12b,13-tetradecahydro-1H,8H-7,11-dithia-azuleno[2,1-a]phenanthren-2-yl ester
Conditions | Yield |
---|---|
With Phenylselenyl chloride In dichloromethane at 0℃; for 0.75h; | A 6% B 90% |
Conditions | Yield |
---|---|
With dimethyl diazomalonate; chloro[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]copper(I) In toluene for 4h; Reagent/catalyst; Sealed tube; Reflux; stereospecific reaction; | 85% |
With iodine; triphenylphosphine In dichloromethane | 75% |
C29H37NO6
A
prasterone acetate
B
3β-hydroxy-13α-methylandrost-5-en-17-one acetate
Conditions | Yield |
---|---|
In benzene for 5h; Irradiation; | A 71% B 0.7% |
Conditions | Yield |
---|---|
In toluene for 24h; Reflux; | 69.3% |
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The IUPAC name of 3-β-Hydroxyandrost-5-en-17-one acetate is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate. With the CAS registry number 853-23-6 and EINECS 212-714-1, it is also named as Dehydroepiandrosterone acetate.The product's categories are Pharmaceutical Intermediates; Steroids; 17-Ketosteroids; Biochemistry; Hydroxyketosteroids; Chemistry. It is used to synthetize steroid hormone drugs. When using it, people should not breathe dust and avoid contact with skin and eyes.
The other characteristics of 3-β-Hydroxyandrost-5-en-17-one acetate can be summarized as: (1)ACD/LogP: 4.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.28; (4)ACD/LogD (pH 7.4): 4.28; (5)ACD/BCF (pH 5.5): 1046.53; (6)ACD/BCF (pH 7.4): 1046.53; (7)ACD/KOC (pH 5.5): 5048.22; (8)ACD/KOC (pH 7.4): 5048.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 92.69 cm3; (15)Molar Volume: 295 cm3; (16)Surface Tension: 42.2 dyne/cm; (17)Enthalpy of Vaporization: 69.09 kJ/mol; (18)Vapour Pressure: 9.24E-08 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 330.219495; (22)MonoIsotopic Mass: 330.219495; (23)Topological Polar Surface Area: 43.4; (24)Heavy Atom Count: 24; (25)Complexity: 606.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O[C@@H]4C/C3=C/C[C@@H]2[C@H](CC[C@@]1(C(=O)CC[C@H]12)C)[C@@]3(C)CC4)C
2. InChI:InChI=1/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1
3. InChIKey:NCMZQTLCXHGLOK-ZKHIMWLXBR