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    16-Alpha-Hydroxy Prednisolone

    BUILDING BLOCK

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    2D Structure
    Also known as: 13951-70-7, 16, A-hydroxyprednisolone, 11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, Sw97540dc2, 11b,16a,17a,21-tetrahydroxypregna-1,4-diene-3,20-dione
    Molecular Formula
    C21H28O6
    Molecular Weight
    376.4  g/mol
    InChI Key
    SEKYBDYVXDAYPY-ILNISADRSA-N
    FDA UNII
    SW97540DC2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1
    2.1.3 InChI Key
    SEKYBDYVXDAYPY-ILNISADRSA-N
    2.1.4 Canonical SMILES
    CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O
    2.1.5 Isomeric SMILES
    C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@]34C)O
    2.2 Other Identifiers
    2.2.1 UNII
    SW97540DC2
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 13951-70-7

    2. 16

    3. A-hydroxyprednisolone

    4. 11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

    5. Sw97540dc2

    6. 11b,16a,17a,21-tetrahydroxypregna-1,4-diene-3,20-dione

    7. Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11b,16a)-

    8. (8s,9s,10r,11s,13s,14s,16r,17s)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one

    9. 11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione (16alpha-hydroxyprednisolone)

    10. (11beta,16alpha)-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

    11. Einecs 237-731-1

    12. Dtxsid20930496

    13. Unii-sw97540dc2

    14. Mfcd00872019

    15. (8s,9s,10r,11s,13s,14s,16r,17s)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-3-one

    16. 16

    17. A-hydroxy-prednisolone

    18. Ec 237-731-1

    19. 11?,16?,17?,21-tetrahydroxypregna-1,4-diene-3,20-dione

    20. Schembl145096

    21. 16a-hydroxy-prednisolone

    22. Chembl3542319

    23. Bcp04133

    24. Ac1111

    25. Zinc22066879

    26. 16.alpha.-hydroxyprednisolone

    27. Akos025286083

    28. Bcp9000061

    29. Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11.beta.,16.alpha.)-

    30. Bcp0726000097

    31. Budesonide Impurity A [ep Impurity]

    32. Hy-117580

    33. Cs-0066553

    34. 951t707

    35. A807552

    36. Q-101381

    37. Q27289433

    38. (11?,16?)-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

    39. 11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione

    40. Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11beta,16alpha)-

    41. (9s,10r,11s,13s,14s,16r,17s)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-3-one

    42. 16alpha-hydroxyprednisolone (11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione)

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 376.4 g/mol
    Molecular Formula C21H28O6
    XLogP31.2
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass376.18858861 g/mol
    Monoisotopic Mass376.18858861 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity756
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1