| Identification | |
| Name: | Pregna-1,4-diene-3,20-dione,9,11-epoxy-21-hydroxy-16-methyl-, (9b,11b,16a)- |
| CAS: | 151265-33-7 |
| Molecular Formula: | C22H28O4 |
| Molecular Weight: | 356.46 |
| InChI: | InChI=1/C22H28O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15)18(26-22)10-20(16,2)19(12)17(25)11-23/h6-7,9,12,15-16,18-19,23H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22-/m1/s1 |
| Molecular Structure: |  |
| Properties | |
| Melting Point: | 176-178 ºC |
| Density: | 1.25 |
| Refractive index: | 1.596 |
| Specification: |
The (9b,11b,16a)-9,11-Epoxy-21-hydroxy-16-methylpregna-1,4-diene-3,20-dione, with the CAS registry number 151265-33-7, has the systematic name of pregna-1,4-diene-3,20-dione, 9,11-epoxy-21-hydroxy-16-methyl-, (9β,11β,16α)-. And the molecular formula of the chemical is C22H28O4. The characteristics of (9b,11b,16a)-9,11-Epoxy-21-hydroxy-16-methylpregna-1,4-diene-3,20-dione are as followings: (1)ACD/LogP: 2.74; (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): 70.55; (6)ACD/BCF (pH 7.4): 70.55; (7)ACD/KOC (pH 5.5): 732.45; (8)ACD/KOC (pH 7.4): 732.44; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.9 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 96.71 cm3; (15)Molar Volume: 284 cm3; (16)Polarizability: 38.34×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 184.3 °C; (20)Enthalpy of Vaporization: 92.3 kJ/mol; (21)Boiling Point: 527.7 °C at 760 mmHg; (22)Vapour Pressure: 2.45E-13 mmHg at 25°C. Addtionally, the following datas could be converted into the molecular structure: |
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