Pregna-1,4-diene-3,20-dione,9-fluoro-11,17,21-trihydroxy-, (11b)- (338-95-4)

The Isoflupredone is an organic compound with the formula C₂₁H₂₇FO₅. The IUPAC name of this chemical is 9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 338-95-4, it is also named as (11b)-9-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione.

Physical properties about Isoflupredone are: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): 1.38; (3)ACD/LogD (pH 7.4): 1.38; (4)ACD/BCF (pH 5.5): 6.55; (5)ACD/BCF (pH 7.4): 6.55; (6)ACD/KOC (pH 5.5): 133.6; (7)ACD/KOC (pH 7.4): 133.6; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 61.83 Å²; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 95.63 cm³; (14)Molar Volume: 279.4 cm³; (15)Polarizability: 37.91×10^-24cm³; (16)Surface Tension: 58.9 dyne/cm; (17)Density: 1.35 g/cm³; (18)Flash Point: 296.5 °C; (19)Enthalpy of Vaporization: 97.75 kJ/mol; (20)Boiling Point: 566.7 °C at 760 mmHg; (21)Vapour Pressure: 3.34E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CO)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2CC3)C)C
(2)InChI: InChI=1/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
(3)InChIKey: WAIJIHDWAKJCBX-BULBTXNYBK
(4)Std. InChI: InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
(5)Std. InChIKey: WAIJIHDWAKJCBX-BULBTXNYSA-N