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    Technical details about DSSTox_CID_3505, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_3505

    APIs // Active Pharmaceutical Ingredients

    DOSSIERs // Finished Dosage Forms

    ANALYTICAL SOLUTION(s)

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 7681-14-3, Hydeltra-t.b.a., Prednisolone butylacetate, Prednisolone 21-tert-butylacetate, Einecs 231-661-5, Anhydrous prednisolone tebutate
    Molecular Formula
    C27H38O6
    Molecular Weight
    458.6  g/mol
    InChI Key
    HUMXXHTVHHLNRO-KAJVQRHHSA-N
    FDA UNII
    1V7A1U282K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3,3-dimethylbutanoate
    2.1.2 InChI
    InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
    2.1.3 InChI Key
    HUMXXHTVHHLNRO-KAJVQRHHSA-N
    2.1.4 Canonical SMILES
    CC12CC(C3C(C1CCC2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=CC34C)O
    2.1.5 Isomeric SMILES
    C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O
    2.2 Other Identifiers
    2.2.1 UNII
    1V7A1U282K
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 11 Beta,17 Alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-tert-butyl Acetate

    2. Codelcortone-tba

    3. Prednisolone Butylacetate

    4. Prednisolone Tertiary Butyl Acetate

    2.3.2 Depositor-Supplied Synonyms

    1. 7681-14-3

    2. Hydeltra-t.b.a.

    3. Prednisolone Butylacetate

    4. Prednisolone 21-tert-butylacetate

    5. Einecs 231-661-5

    6. Anhydrous Prednisolone Tebutate

    7. Unii-1v7a1u282k

    8. Chebi:8381

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

    10. Prednisolone Tertiary Butylacetate

    11. 1v7a1u282k

    12. 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-(3,3-dimethylbutyrate)

    13. Codelcortone Tba

    14. Predalone T.b.a.

    15. Prednisolone Tebutate [usp]

    16. Hydeltra-tba (tn)

    17. Prednisolone Butyl Acetete

    18. Dsstox_cid_3505

    19. Dsstox_rid_97549

    20. Dsstox_gsid_23505

    21. Schembl40845

    22. Chembl1200909

    23. Dtxsid8023505

    24. Prednisolone Tebutate (jan/usp)

    25. Prednisolone Tebutate [jan]

    26. Zinc4097474

    27. Tox21_113662

    28. Hy-u00098

    29. Prednisolone Tebutate [vandf]

    30. Prednisolone Tebutate [mart.]

    31. Prednisolone Tebutate [usp-rs]

    32. Cs-7134

    33. Db14632

    34. Pregna-1,4-diene-3,20-dione, 21-(3,3-dimethyl-1-oxobutoxy)-11,17-dihydroxy-, (11beta)-

    35. Ncgc00249886-01

    36. Prednisolone Butylacetate [who-dd]

    37. Prednisolone Tebutate [green Book]

    38. Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3,3-dimethyl-1-oxobutyl)oxy)-, (11beta)-

    39. Cas-7681-14-3

    40. Prednisolone Tebutate [orange Book]

    41. Prednisolone Tebutate [usp Impurity]

    42. Prednisolone Tebutate [usp Monograph]

    43. C08182

    44. D00982

    45. Prednisolone 21-tert-butylacetate [mi]

    46. 681p143

    47. Q27108064

    48. (11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate

    49. 11.beta.,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-(3,3-dimethylbutyrate)

    50. [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3,3-dimethylbutanoate

    51. Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3,3-dimethyl-1-oxobutyl)oxy)-, (11.beta.)-

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 458.6 g/mol
    Molecular Formula C27H38O6
    XLogP34.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass458.26683893 g/mol
    Monoisotopic Mass458.26683893 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity925
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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