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Clobetasol propionate(CAS No. 25122-46-7)

Clobetasol propionate C25H32ClFO5 (cas 25122-46-7) Molecular Structure

25122-46-7 Structure

Identification and Related Records

【Name】
Clobetasol propionate
【Iupac name】
[(8S,9R,10S,11S,13S,14S,16S,
17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,
7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
【CAS Registry number】
25122-46-7
【Synonyms】
Pregna-1,4-diene-3,20-dione,21-chloro-9-fluoro-11b,17-dihydroxy-16b-methyl-,17-propionate (8CI)
21-Chloro-21-deoxybetamethasone 17-propionate
CCl 4725
CGP 9555
Clobederm
Clobesol
Clobetasol 17-propionate
Clobex
Dermoval
Dermovate
Dermoxinale
GR 2/925
Karison
Olux
Skin Cap
Temovate
Pregna-1,4-diene-3,20-dione,21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11b,16b)-
【EINECS(EC#)】
246-634-3
【Molecular Formula】
C25H32ClFO5 (Products with the same molecular formula)
【Molecular Weight】
466.969983
【Inchi】
InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
【InChIKey】
CBGUOGMQLZIXBE-XGQKBEPLSA-N
【Canonical SMILES】
CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
【Isomers smiles】
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C
[C@@]43C)F)O)C)C)C(=O)CCl

Chemical and Physical Properties

【Appearance】
White Crystalline Powder
【Density】
1.28 g/cm3
【Melting Point】
195.5-197 °C
【Boiling Point】
569 oC at 760 mmHg
【Vapour】
2.58E-15mmHg at 25°C
【Refractive Index】
1.56
【Flash Point】
297.9 oC
【Water】
3.860 mg/L?at 25 °C in water
【Solubilities】
3.860 mg/L?at 25 °C in water
【Computed Properties】
Molecular Weight:466.969983 [g/mol]
Molecular Formula:C25H32ClFO5
XLogP3:3.8
H-Bond Donor:1
H-Bond Acceptor:6
Rotatable Bond Count:5
Tautomer Count:6
Exact Mass:466.19223
MonoIsotopic Mass:466.19223
Topological Polar Surface Area:80.7
Heavy Atom Count:32
Formal Charge:0
Complexity:929
Isotope Atom Count:0
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:6.4
Conformer Sampling RMSD:0.8
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36
【Safety】

Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin??
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice?
36:Wear suitable protective clothing
Poison by subcutaneous and intraperitoneal routes. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of F? and Cl?.

【Specification】

? Clobetasol propionate (CAS NO.25122-46-7), its Synonyms are 21-Chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione (11beta,16beta)- ; 21-Chloro-9-fluoro-11beta,17-dihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate ; Butavate ; Clobesol ; Clobetasol 17-propionate ; Clobex ; Cormax ; Dermoval ; Dermovate ; Dermoxinale ; Embeline ; Embeline E ; Olux-E ; Temovate ; Temovate E ; Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-beta,17-dihydroxy-16-beta-methyl-, 17-propionate ; Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)-, (11beta,16beta)- .

Use and Manufacturing

【Usage】

Topical corticosteroid. Glucocorticoid; anti-inflammatory

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances that reduce or suppress INFLAMMATION.
- A group of CORTICOSTEROIDS that affect carbohydrate metabolism (GLUCONEOGENESIS, liver glycogen deposition, elevation of BLOOD SUGAR), inhibit ADRENOCORTICOTROPIC HORMONE secretion, and possess pronounced anti-inflammatory activity. They also play a role in fat and protein metabolism, maintenance of arterial blood pressure, alteration of the connective tissue response to injury, reduction in the number of circulating lymphocytes, and functioning of the central nervous system.

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