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    1
    Cortodoxone
    Also known as: Cortexolone, 11-deoxycortisol, 152-58-9, Reichstein's substance s, 11-desoxycortisol, 11-deoxyhydrocortisone
    Molecular Formula
    C21H30O4
    Molecular Weight
    346.5  g/mol
    InChI Key
    WHBHBVVOGNECLV-OBQKJFGGSA-N
    FDA UNII
    WDT5SLP0HQ
    17,21-Dihydroxypregn-4-ene-3,20-dione. A 17-hydroxycorticosteroid with glucocorticoid and anti-inflammatory activities.
    1 2D Structure

    Cortodoxone

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
    2.1.3 InChI Key
    WHBHBVVOGNECLV-OBQKJFGGSA-N
    2.1.4 Canonical SMILES
    CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
    2.1.5 Isomeric SMILES
    C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    WDT5SLP0HQ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 11 Deoxycortisol

    2. 11 Desoxycortisol

    3. 11 Desoxycortisone

    4. 11-deoxycortisol

    5. 11-desoxycortisol

    6. 11-desoxycortisone

    7. Cortexolone

    8. Reichstein Substance S

    9. Reichstein's Substance S

    10. Reichsteins Substance S

    11. Substance S, Reichstein's

    2.3.2 Depositor-Supplied Synonyms

    1. Cortexolone

    2. 11-deoxycortisol

    3. 152-58-9

    4. Reichstein's Substance S

    5. 11-desoxycortisol

    6. 11-deoxyhydrocortisone

    7. Substance S

    8. 17,21-dihydroxyprogesterone

    9. Cortisol, 11-deoxy-

    10. Reichstein S

    11. 17,21-dihydroxypregn-4-ene-3,20-dione

    12. 11-desoxyhydrocortisone

    13. 17alpha-hydroxycortexone

    14. 11-deoxy-17-hydroxycorticosterone

    15. 11-deoxycortisone

    16. 11-dioxycortisol

    17. Reichstein's Compound S

    18. Pregn-4-ene-3,20-dione, 17,21-dihydroxy-

    19. 17-hydroxy-11-deoxycorticosterone

    20. Sk&f 3050

    21. 11-deoxy Cortisol

    22. 11-desoxy-17-hydroxycorticosterone

    23. 4-pregnene-17alpha,21-diol-3,20-dione

    24. Cortifen

    25. 17-alpha-hydroxycortexone

    26. Cortodoxonum [inn-latin]

    27. 17,21-dihydroxy-4-pregnene-3,20-dione

    28. 17.alpha.-hydroxycortexone

    29. Cortodoxona [inn-spanish]

    30. Skf 3050

    31. 17,21-dihydroxy-pregn-4-ene-3,20-dione

    32. Nsc-18317

    33. Corticosterone, 11-deoxy-17-hydroxy-

    34. Wdt5slp0hq

    35. Skf-3050

    36. Mls000069440

    37. Mls001333071

    38. Chebi:28324

    39. Sk&f-3050

    40. Cortodoxone (usan)

    41. Ncgc00021222-03

    42. Smr000059123

    43. 11-desoxy-17.alpha.-hydroxycorticosterone

    44. 17alpha,21-dihydroxy-4-pregnene-3,20-dione

    45. 4-pregnene-17.alpha.,21-diol-3,20-dione

    46. Cortodoxone [usan]

    47. Dsstox_cid_25642

    48. Dsstox_rid_81022

    49. 17.alpha.,21-dihydroxypregn-4-ene-3,20-dione

    50. Dsstox_gsid_45642

    51. (8r,9s,10r,13s,14s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one

    52. 11-desoxycortisone

    53. Cortodoxona

    54. Cortodoxonum

    55. 17,21-dihydroxypregn-4-ene-3,20-dione (reichstein's Substance S)

    56. 11 Deoxycortisol

    57. Cas-152-58-9

    58. Unii-wdt5slp0hq

    59. Mfcd00003662

    60. 17alpha,21-dihydroxypregna-4-ene-3,20-dione

    61. Substance S, Reichstein's

    62. 17-hydroxydesoxycorticosterone

    63. Cortodoxone [usan:inn:ban]

    64. Einecs 205-805-2

    65. Brn 2511358

    66. Opera_id_1433

    67. Cortodoxone [inn]

    68. 11-deoxycortisol Solution

    69. Lopac0_001040

    70. Schembl42590

    71. 17a,21-dihydroxyprogesterone

    72. 4-08-00-02913 (beilstein Handbook Reference)

    73. Mls001333072

    74. Chembl253144

    75. Gtpl5100

    76. Dtxsid8045642

    77. Hms2234l16

    78. Hms3263o21

    79. (8r,9s,10r,13s,14s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3(2h)-one

    80. Reichstein's Substance S, >=98%

    81. Zinc3860956

    82. Tox21_110867

    83. Tox21_501040

    84. Bdbm50423539

    85. Cmc_13429

    86. Lmst02030086

    87. S4775

    88. Akos015969740

    89. Tox21_110867_1

    90. Ccg-205117

    91. Cs-5182

    92. Lp01040

    93. Sdccgsbi-0051010.p002

    94. Ncgc00021222-04

    95. Ncgc00021222-05

    96. Ncgc00021222-06

    97. Ncgc00021222-07

    98. Ncgc00261725-01

    99. As-56275

    100. Hy-77839

    101. 20-dione 17,21-dihydroxypregn-4-ene-3

    102. 17.alpha.,21-dihydroxyprogesterone

    103. Eu-0101040

    104. C05488

    105. C72891

    106. D03595

    107. Hydrocortisone Impurity F [ep Impurity]

    108. R 0500

    109. 11-desoxy-17-hydroxycorticosterone [mi]

    110. 17alpha,21-dihydroxy-pregna-4-ene-3,20-dione

    111. 152c589

    112. A936328

    113. Sr-01000076100

    114. 4-pregnen-17.alpha.,21-diol-3,20-dione

    115. Q2064915

    116. Sr-01000076100-1

    117. 17.alpha.,21-dihydroxy-4-pregnen-3,20-dione

    118. .delta.4-pregnene-17.alpha.,21-diol-3,20-dione

    119. 33bb233b-cc8f-413b-8901-3a73030bba68

    120. 11-deoxycortisol (17,21-dihydroxypregn-4-ene-3,20-dione)

    121. 17-(1-keto-2-hydroxyethyl)-4-androsten-17alpha, 21-ol-3-one

    122. 17

    123. A Inverted Exclamation Mark,21-dihydroxypregna-4-ene-3,20-dione

    124. 11-deoxycortisol (17,21-dihydroxypregn-4-ene-3,20-dione) 1.0 Mg/ml In Methanol

    125. (1s,2r,10r,11s,14r,15s)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

    126. (8r,10r,13s,17r)-17-hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one

    127. (8r,9s,10r,13s,14s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3h-cyclopenta[a]phenanthren-3-one

    128. 11-deoxycortisol Solution, 1.0 Mg/ml In Methanol, Ampule Of 1 Ml, Certified Reference Material

    129. 37-60-5

    2.4 Create Date
    2005-06-01
    3 Chemical and Physical Properties
    Molecular Weight 346.5 g/mol
    Molecular Formula C21H30O4
    XLogP32.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass346.21440943 g/mol
    Monoisotopic Mass346.21440943 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity652
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    17Beta-21-dihydroxyprogesterone is a known human metabolite of 17alpha-hydroxy-progesterone.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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