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    CAS 24916-90-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 24916-90-3, 16-alpha-methylepoxide, 45o198js6w, 9beta,11beta-epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione, Dexamethasone ep impurity d, (1s,2s,10s,11s,13r,14r,15s,17r)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
    Molecular Formula
    C22H28O5
    Molecular Weight
    372.5  g/mol
    InChI Key
    GBDXNHBVYAMODG-QDBZYVRYSA-N
    FDA UNII
    45O198JS6W
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
    2.1.2 InChI
    InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1
    2.1.3 InChI Key
    GBDXNHBVYAMODG-QDBZYVRYSA-N
    2.1.4 Canonical SMILES
    CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CO)O)C)C
    2.1.5 Isomeric SMILES
    C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    45O198JS6W
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 24916-90-3

    2. 16-alpha-methylepoxide

    3. 45o198js6w

    4. 9beta,11beta-epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione

    5. Dexamethasone Ep Impurity D

    6. (1s,2s,10s,11s,13r,14r,15s,17r)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

    7. (1s,2s,10s,11s,13r,14r,15s,17s)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one

    8. 16alpha-methylepoxide

    9. 16-alpha Methyl Epoxide

    10. Unii-45o198js6w

    11. 17,21-dihydroxy-16?-methyl-9?,11?-epoxypregna-1,4-diene-3,20-dione

    12. 17,21-dihydroxy-16alpha-methyl-9beta,11beta-epoxypregna-1,4-diene-3,20-dione

    13. 8dm

    14. Einecs 246-529-2

    15. Dob-mn

    16. Ec 246-529-2

    17. (9b,11b,16a)-9,11-epoxy-17,21-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione

    18. Schembl5261130

    19. 9

    20. A,11

    21. A-epoxy-17,21-dihydroxy-16

    22. A-methylpregna-1,4-diene-3,20-dione

    23. Dtxsid10862499

    24. Act03259

    25. Amy14575

    26. Hy-n0348

    27. Z1m410

    28. Zinc21298766

    29. Akos015895224

    30. Ac-1550

    31. Cs-6951

    32. As-80742

    33. Dexamethasone Impurity D [ep Impurity]

    34. D97367

    35. A817550

    36. Mometasone Furoate Impurity L [ep Impurity]

    37. Q27258856

    38. (9b,11b,16a)-9,11-epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione

    39. 9 Beta ,11 Beta -epoxy-17,21-dihydroxy-16 Alpha -methylpregna-1,4-diene-3,20-dione

    40. 9beta,11beta-epoxy-17alpha,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione

    41. (1s,2s,10s,11s,13r,14r,15s,17s)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.0(1),(1)?.0(2),?.0(1)(1),(1)?]octadeca-3,6-dien-5-one

    42. (4as,4bs,5as,6as,7r,8r,9as,9bs)-7-hydroxy-7-(2-hydroxyacetyl)-4a,6a,8-trimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2(4ah)-one

    43. (9b,11b,16a)-9,11-epoxy-17,21-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione[095h]

    44. 9.beta.,11.beta.-epoxy-17,21-dihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione

    45. 9.beta.-pregna-1,4-diene-3,20-dione, 9,11.beta.-epoxy-17,21-dihydroxy-16.alpha.-methyl-

    46. Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9.beta.,11.beta.,16.alpha.)-

    47. Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9beta,11beta,16alpha)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 372.5 g/mol
    Molecular Formula C22H28O5
    XLogP32
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass372.19367399 g/mol
    Monoisotopic Mass372.19367399 g/mol
    Topological Polar Surface Area87.1 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity814
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1