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    Clocortolone Acetate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4258-85-9, Sh 818, Clocortolone acetate [usan], Clocortolone 21-acetate, 85061htr8t, Sh-818
    Molecular Formula
    C24H30ClFO5
    Molecular Weight
    452.9  g/mol
    InChI Key
    ARPLCFGLEYFDCN-CDACMRRYSA-N
    FDA UNII
    85061HTR8T
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
    2.1.2 InChI
    InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24+/m1/s1
    2.1.3 InChI Key
    ARPLCFGLEYFDCN-CDACMRRYSA-N
    2.1.4 Canonical SMILES
    CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C)C)O)Cl)C)F
    2.1.5 Isomeric SMILES
    C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C)C)O)Cl)C)F
    2.2 Other Identifiers
    2.2.1 UNII
    85061HTR8T
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Clocortolone

    2.3.2 Depositor-Supplied Synonyms

    1. 4258-85-9

    2. Sh 818

    3. Clocortolone Acetate [usan]

    4. Clocortolone 21-acetate

    5. 85061htr8t

    6. Sh-818

    7. Clocortolone Acetate (usan)

    8. [2-[(6s,8s,9r,10s,11s,13s,14s,16r,17s)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Acetate

    9. Unii-85061htr8t

    10. Schembl618722

    11. Chembl2106011

    12. Chebi:177410

    13. Clocortolone 21-acetate [mi]

    14. Db14652

    15. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-chloro-6-fluoro-11-hydroxy-16-methyl-, (6.alpha.,11.beta.,16.alpha.)-

    16. D03541

    17. Q27269574

    18. [2-[(6s,8s,9r,10s,11s,13s,14s,16r,17s)-9-chloro-6-luoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Acetate

    19. 9-chloro-6.alpha.-fluoro-11.beta.,21-dihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione 21-acetate

    20. 9-chloro-6alpha-fluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-acetate

    21. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-chloro-6-fluoro-11-hydroxy-16-methyl-, (6 Alpha,11 Beta, 16 Alpha)-

    22. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-chloro-6-fluoro-11-hydroxy-16-methyl-, (6alpha,11beta,16alpha)-

    2.4 Create Date
    2006-11-22
    3 Chemical and Physical Properties
    Molecular Weight 452.9 g/mol
    Molecular Formula C24H30ClFO5
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass452.1765799 g/mol
    Monoisotopic Mass452.1765799 g/mol
    Topological Polar Surface Area80.7 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity898
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Inflammatory Agents

    Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

    Glucocorticoids

    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. (See all compounds classified as Glucocorticoids.)