Basic information
- Name:
Pregn-4-ene-3,20-dione,16,17-epoxy-, (16a)-
- Superlist Name:
- 16a,17a-Epoxyprogesterone
- CAS No.:
1097-51-4
- Molecular Structure:
- Formula:
- C21H28O3
- Molecular Weight:
- 328.4452
- Synonyms:
- Pregn-4-ene-3,20-dione,16a,17-epoxy- (8CI);Progesterone,16a,17-epoxy- (6CI);16a,17-Epoxypregn-4-ene-3,20-dione;16a,17-Epoxyprogesterone;16a,17a-Epoxy-4-pregnene-3,20-dione;16a,17a-Oxidopregn-4-ene-3,20-dione;16a,17a-Oxidoprogesterone;NSC 18315;16a,17a-Epoxy Progesterone;
- EINECS:
- 214-147-5
- Density:
- 1.18 g/cm3
- Boiling Point:
- 466.9 °C at 760 mmHg
- Flash Point:
- 204.4 °C
- Appearance:
- white crystalline powder
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Specification
The systematic name of this product (16alpha)-16,17-epoxypregn-4-ene-3,20-dione CAS Registry Number 1097-51-4, it is also named as 16-alpha,17-Epoxypregn-4-ene-3,20-dione ; 16alpha,17-Epoxypregn-4-ene-3,20-dione ; Pregn-4-ene-3,20-dione, 16-alpha,17-epoxy .
The Pregn-4-ene-3,20-dione,16,17-epoxy-, (16a)- is white crystalline powder which is odorless. It is slightly soluble in hexanol , methanol and toluene . This product should be stored at the temperature of -20°C. The product's categories are biochemistry and steroids. It is used as intermediates of cortisone acetate, hydrocortisone, megestrol acetate, progesterone and other drugs.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.73 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.73 ; (4)ACD/LogD (pH 7.4): 2.73 ; (5)ACD/BCF (pH 5.5): 70.32 ; (6)ACD/BCF (pH 7.4): 70.32 ; (7)ACD/KOC (pH 5.5): 730.76 ; (8)ACD/KOC (pH 7.4): 730.76 ; (9)#H bond acceptors: 3 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.569 ; (13)Molar Refractivity: 90.66 cm3 ; (14)Molar Volume: 276.6 cm3 ; (15)Polarizability: 35.94×10-24 cm3 ; (16)Surface Tension: 45.6 dyne/cm ; (17)Enthalpy of Vaporization: 72.88 kJ/mol ; (18)Vapour Pressure: 6.82E-09 mmHg at 25°C ; (19)Rotatable Bond Count: 1 ; (20)Tautomer Count: 10 ; (21)Exact Mass: 328.203845 ; (22)MonoIsotopic Mass: 328.203845 ; (23)Topological Polar Surface Area: 46.7 ; (24)Heavy Atom Count: 24.
People can use the following data to convert to the molecule structure. SMILES: O=C(C)[C@]25O[C@@H]5C[C@H]1[C@H]4[C@H](CC[C@@]12C)[C@@]3(/C(=C\C(=O)CC3)CC4)C; InChI: InChI=1/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1.