Basic information
- Name:
Pregn-4-ene-3,20-dione,16,17-epoxy-11-hydroxy-, (11a,16a)-
- Superlist Name:
- 11a-Hydroxy-16,17a-epoxyprogesterone
- CAS No.:
19427-36-2
- Molecular Structure:
- Formula:
- C21H28O4
- Molecular Weight:
- 344.45
- Synonyms:
- Pregn-4-ene-3,20-dione,16a,17-epoxy-11a-hydroxy- (7CI,8CI);Progesterone, 16a,17-epoxy-11a-hydroxy- (6CI);11a-Hydroxy-16a,17-epoxyprogesterone;11a-Hydroxy-16a,17a-epoxypregn-4-ene-3,20-dione;16a,17-Epoxy-11a-hydroxypregn-4-ene-3,20-dione;
- EINECS:
- 243-049-5
- Density:
- 1.254 g/cm3
- Boiling Point:
- 508.746 °C at 760 mmHg
- Flash Point:
- 178.651 °C
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Specification
The Pregn-4-ene-3,20-dione,16,17-epoxy-11-hydroxy-, (11a,16a)- with the cas number 19427-36-2, is also called (1)(11alpha,16alpha)-11-Hydroxy-16,17-epoxypregn-4-ene-3,20-dione; (2)pregn-4-ene-3,20-dione, 16,17-epoxy-11-hydroxy-,(11alpha,16alpha)- ;(3)(11alpha,16alpha)-16,17-Epoxy-11-hydroxypregn-4-ene-3,20-dione;(4)11alpha-Hydroxy-16alpha,17alpha-epoxyprogesterone; (5)16alpha,17-epoxy-11alpha-hydroxypregn-4-ene-3,20-dione and so on. Used for intermediates of steriod and Acetate. It is can be available by reaction of Diosgenin as as open-loop, acetylation, oxidation, hydrolysis, eliminate, epoxy and oxidation.
Physical properties about Pregn-4-ene-3,20-dione,16,17-epoxy-11-hydroxy- are: (1)ACD/LogP: 1.53 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1 ; (4)ACD/LogD (pH 7.4): 1 ; (5)ACD/BCF (pH 5.5): 5 ; (6)ACD/BCF (pH 7.4): 5 ; (7)ACD/KOC (pH 5.5): 113 ; (8)ACD/KOC (pH 7.4): 113 ; (9)#H bond acceptors: 4 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 2 ; (12)Polar Surface Area: 66.9 Å2 ; (13)Index of Refraction: 1.586 ; (14)Molar Refractivity: 92.176 cm3 ; (15)Molar Volume: 274.59 cm3 ; (16) Polarizability: 36.541 ×10-24cm3 ; (17)Surface Tension: 51.069 dyne/cm ; (18)Density: 1.254 g/cm3 ; (19)Flash Point: 178.651 °C ; (20)Enthalpy of Vaporization: 89.698 kJ/mol ; (21)Boiling Point: 508.746 °C at 760 mmHg ; (22)Vapour Pressure: 0 mmHg at 25°C
You can still convert the following datas into molecular structure :
(1).SMILES: CC(=O)[C@@]53O[C@@H]5C[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@H](O)C[C@@]23C
(2).InChI:InChI=1/C21H28O4/c1-11(22)21-17(25-21)9-15-14-5-4-12-8-13(23)6-7-19(12,2)18(14)16(24)10-20(15,21)3/h8,14-18,24H,4-7,9-10H2,1-3H3/t14-,15-,16+,17+,18+,19-,20-,21+/m0/s1