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    Tixocortol-21-pivalate

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: Pivalone, Tixocortol 21-pivalate, 55560-96-8, Jo 1016, Tixocortol pivalate [usan], Jo-1016
    Molecular Formula
    C26H38O5S
    Molecular Weight
    462.6  g/mol
    InChI Key
    BISFDZNIUZIKJD-XDANTLIUSA-N
    FDA UNII
    6K28E35M3B
    Tixocortol pivalate is a Standardized Chemical Allergen. The physiologic effect of tixocortol pivalate is by means of Increased Histamine Release, and Cell-mediated Immunity.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    S-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanethioate
    2.1.2 InChI
    InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
    2.1.3 InChI Key
    BISFDZNIUZIKJD-XDANTLIUSA-N
    2.1.4 Canonical SMILES
    CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CSC(=O)C(C)(C)C)O)C)O
    2.1.5 Isomeric SMILES
    C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CSC(=O)C(C)(C)C)O)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    6K28E35M3B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 11 Beta,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione Pivalate

    2. Jo 1016

    3. Jo-1016

    4. Pivalone

    5. Tiovalone

    2.3.2 Depositor-Supplied Synonyms

    1. Pivalone

    2. Tixocortol 21-pivalate

    3. 55560-96-8

    4. Jo 1016

    5. Tixocortol Pivalate [usan]

    6. Jo-1016

    7. Chebi:63564

    8. Tixocortol-21-pivalate

    9. 11beta,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione 21-pivalate

    10. 6k28e35m3b

    11. Tixocortol Pivalate (usan)

    12. (11beta)-11,17-dihydroxy-21-((2,2-dimethyl-1-oxopropyl)thio)pregn-4-ene-3,20-dione

    13. S-[11beta,17-dihydroxypregn-4-ene-3,20-dione] 21-(thiopivalate)

    14. S-(11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl) 2,2-dimethylpropanethioate

    15. S-(2-((8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl) 2,2-dimethylpropanethioate

    16. Unii-6k28e35m3b

    17. S-(11beta,17-dihydroxypregn-4-ene-3,20-dione) 21-(thiopivalate)

    18. Einecs 259-706-4

    19. Epitope Id:161747

    20. Schembl6827

    21. Chembl2107112

    22. Dtxsid30970904

    23. Tixocortol Pivalate [vandf]

    24. Tixocortol Pivalate [mart.]

    25. Zinc4214485

    26. Jo1016

    27. Tixocortol 21-pivalate [mi]

    28. Tixocortol Pivalate [who-dd]

    29. Pregn-4-ene-3,20-dione, 21-((2,2-dimethyl-1-oxopropyl)thio)-11,17-dihydroxy-, (11beta)-

    30. D06171

    31. Q7810487

    32. (11beta)-21-[(2,2-dimethyl-1-oxopropyl)thio]-11,17-dihydroxypregn-4-ene-3,20-dione

    33. 11.beta.,17-dihydroxy-21-mercaptopregn-4-ene-3,20-dione 21-pivalate

    34. S-(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl) 2,2-dimethylpropanethioate

    35. Pregn-4-ene-3,20-dione, 21-((2,2-dimethyl-1-oxopropyl)thio)-11,17-dihydroxy-, (11.beta.)-

    36. S-[2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanethioate

    2.4 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 462.6 g/mol
    Molecular Formula C26H38O5S
    XLogP33.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass462.24399548 g/mol
    Monoisotopic Mass462.24399548 g/mol
    Topological Polar Surface Area117 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity872
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    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-Allergic Agents

    Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475) (See all compounds classified as Anti-Allergic Agents.)

    4.2 FDA Pharmacological Classification
    4.2.1 Active Moiety
    TIXOCORTOL PIVALATE
    4.2.2 FDA UNII
    6K28E35M3B
    4.2.3 Pharmacological Classes
    Chemical Structure [CS] - Allergens