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Pregna-1,4-diene-3,20-dione,9-chloro-6-fluoro-11,21-dihydroxy-16-methyl-, (6a,11b,16a)- (4828-27-7)

Identification
Name:Pregna-1,4-diene-3,20-dione,9-chloro-6-fluoro-11,21-dihydroxy-16-methyl-, (6a,11b,16a)-
Synonyms:Pregna-1,4-diene-3,20-dione,9-chloro-6a-fluoro-11b,21-dihydroxy-16a-methyl- (7CI,8CI);9-Chloro-6a-fluoro-11b,21-dihydroxy-16a-methylpregna-1,4-diene-3,20-dione;9-Chloro-6a-fluoro-11b,21-dihydroxy-17a-methylpregna-1,4-diene-3,20-dione;9-Chloro-6a-fluoro-16a-methyl-1,4-pregnadiene-11b,21-diol-3,20-dione;Clocortolone;Clorcortelone;
CAS:4828-27-7
EINECS: 225-406-7
Molecular Formula: C22H28ClFO4
Molecular Weight: 410.91
InChI: InChI=1/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1
Molecular Structure: (C22H28ClFO4) Pregna-1,4-diene-3,20-dione,9-chloro-6a-fluoro-11b,21-dihydroxy-16a-methyl- (7CI,8CI);9-Chloro-6a-fl...
Properties
Melting Point: 254
Density:1.32 g/cm3
Refractive index:1.579
Solubility:24 mg/L (25 C)
Specification:

The Clocortolone with cas registry number of 4828-27-7, has the systematic name of (6alpha,11beta,16alpha)-9-chloro-6-fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione. And it is also named (6a,11b,16a)-9-Chloro-6-fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione.

Physical properties about this chemical are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.12; (6)ACD/BCF (pH 7.4): 20.12; (7)ACD/KOC (pH 5.5): 298.34; (8)ACD/KOC (pH 7.4): 298.33; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 103.48 cm3; (15)Molar Volume: 311 cm3; (16)Polarizability: 41.02×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Enthalpy of Vaporization: 97.65 kJ/mol; (19)Vapour Pressure: 3.6E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(CO)[C@@H]3[C@]2(C[C@H](O)[C@]4(Cl)[C@@]/1(\C(=C/C(=O)\C=C\1)[C@@H](F)C[C@H]4[C@@H]2C[C@H]3C)C)C;
(2)InChI: InChI=1/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1;
(3)InChIKey: YMTMADLUXIRMGX-RFPWEZLHBM;
(4)Std. InChI: InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1;
(5)Std. InChIKey: YMTMADLUXIRMGX-RFPWEZLHSA-N

Usage:A corticosteroid.
Safety Data
 

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