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    Prestwick3_000432

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    Prestwick3_000432
    Also known as: 50-22-6, 17-deoxycortisol, Kendall's compound b, Reichstein's substance h, Corticosteron, 11beta,21-dihydroxyprogesterone
    Molecular Formula
    C21H30O4
    Molecular Weight
    346.5  g/mol
    InChI Key
    OMFXVFTZEKFJBZ-HJTSIMOOSA-N
    FDA UNII
    W980KJ009P
    An adrenocortical steroid that has modest but significant activities as a mineralocorticoid and a glucocorticoid. (From Goodman and Gilman's The Pharmacological Basis of Therapeutics, 8th ed, p1437)
    1 2D Structure

    Prestwick3_000432

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
    2.1.3 InChI Key
    OMFXVFTZEKFJBZ-HJTSIMOOSA-N
    2.1.4 Canonical SMILES
    CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)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@@H]4C(=O)CO)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    W980KJ009P
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 50-22-6

    2. 17-deoxycortisol

    3. Kendall's Compound B

    4. Reichstein's Substance H

    5. Corticosteron

    6. 11beta,21-dihydroxyprogesterone

    7. Compound B

    8. Reichstein's B

    9. (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione

    10. 11-hydroxycorticoaldosterone

    11. 11beta,21-dihydroxy-4-pregnene-3,20-dione

    12. 4-pregnene-11beta,21-diol-3,20-dione

    13. 11,21-dihydroxyprogesterone

    14. 11beta,21-dihydroxypregn-4-ene-3,20-dione

    15. Nsc-9705

    16. 11-beta,21-dihydroxypregn-3,20-dione

    17. Chebi:16827

    18. Nsc9705

    19. 4-pregnene-11-beta,21-diol-3,20-dione

    20. Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11beta)-

    21. Pregn-4-ene-3,20-dione, 11beta,21-dihydroxy-

    22. Pregn-4-ene-3,20-dione, 11-beta,21-dihydroxy-

    23. (11-beta)-11,21-dihydroxypregn-4-ene-3,20-dione

    24. Mls000028536

    25. Chembl110739

    26. (8s,9s,10r,11s,13s,14s,17s)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

    27. W980kj009p

    28. 11.beta.,21-dihydroxyprogesterone

    29. Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11b)-

    30. Ncgc00022472-05

    31. Smr000058318

    32. 4-pregnene-11.beta.,21-diol-3,20-dione

    33. Dsstox_cid_2474

    34. Corticosterone 100 Microg/ml In Acetonitrile

    35. Dsstox_rid_76598

    36. Dsstox_gsid_22474

    37. (11.beta.)-11,21-dihydroxypregn-4-ene-3,20-dione

    38. (8s,9s,10r,11s,13s,14s,17s)-11-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

    39. 11,12-dihydroxyprogesterone

    40. Ccris 6753

    41. 11-beta,21-dihydroxyprogesterone

    42. Compound B Nach Kendall

    43. Sr-01000075748

    44. Nsc 9705

    45. Einecs 200-019-6

    46. Substanz H Nach Reichstein

    47. Brn 2339601

    48. Cortico

    49. Unii-w980kj009p

    50. Compd B

    51. Cas-50-22-6

    52. Prestwick_672

    53. 11beta,21-dihydroxy-4-prenene-3,20-dione

    54. Corticosterone Solution

    55. 21-dihydroxyprogesterone

    56. (11-beta)-11,21-dihydroxy-pregn-4-ene-3,20-dione

    57. Opera_id_1519

    58. Prestwick0_000432

    59. Prestwick1_000432

    60. Prestwick2_000432

    61. Prestwick3_000432

    62. Corticosterone, >=92%

    63. 11-.beta.,20-dione

    64. Bmse000669

    65. Epitope Id:152207

    66. Corticosterone [mi]

    67. Bidd:pxr0063

    68. Lopac0_000220

    69. Schembl22612

    70. Bspbio_000444

    71. 4-pregnene-11 Corticosteron

    72. Mls001074095

    73. Mls001424305

    74. Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11.beta.)-

    75. 11b,21-dihydroxyprogesterone

    76. Bidd:er0495

    77. Spbio_002383

    78. Bpbio1_000490

    79. Gtpl2869

    80. Dtxsid6022474

    81. Corticosterone, Brn 2339601

    82. 4-pregnene-11.beta.,20-dione

    83. Hms1569g06

    84. Hms2052g21

    85. Hms2090a08

    86. Hms2096g06

    87. Hms2231f16

    88. Hms3260l21

    89. Hms3713g06

    90. Hms3885h22

    91. Amy22288

    92. Hy-b1618

    93. Tox21_110879

    94. Tox21_201366

    95. Tox21_303642

    96. Tox21_500220

    97. Bdbm50170653

    98. Cmc_13412

    99. Hsci1_000383

    100. Lmst02030186

    101. S4752

    102. Stl564760

    103. Zinc13513592

    104. Corticosterone, >=98.5% (hplc)

    105. Akos016008541

    106. Tox21_110879_1

    107. 11-b,21-dihydroxypregn-3,20-dione

    108. Ccg-101146

    109. Cs-5105

    110. Db04652

    111. Lp00220

    112. Nc00396

    113. Sdccgsbi-0050208.p002

    114. Smp1_000079

    115. Ncgc00022472-06

    116. Ncgc00022472-07

    117. Ncgc00022472-08

    118. Ncgc00022472-10

    119. Ncgc00022472-17

    120. Ncgc00091029-01

    121. Ncgc00256539-01

    122. Ncgc00258918-01

    123. Ncgc00260905-01

    124. 11

    125. A

    126. As-75743

    127. 11,21-dihydroxypregn-4-ene-3,20-dione

    128. 11-.beta.,21-dihydroxypregn-3,20-dione

    129. 11b,21-dihydroxy-4-pregnene-3,20-dione

    130. Pregn-4-ene-3, 11.beta.,21-dihydroxy-

    131. 4-pregnen-11.beta.,21-diol-3,20-dione

    132. B7469

    133. Eu-0100220

    134. C 2505

    135. C02140

    136. D94656

    137. Preg-4-ene-3,20-dione,11-b,21-dihydroxy-

    138. 11.beta.,21-dihydroxypregn-4-ene-3,20-dione

    139. Corticosterone, Vetranal(tm), Analytical Standard

    140. Q422543

    141. Sr-01000000082

    142. (11?)-11,21-dihydroxypregn-4-ene-3,20-dione

    143. Pregn-4-ene-3,20-dione, 11.beta.,21-dihydroxy-

    144. Sr-01000000082-3

    145. Sr-01000075748-1

    146. Sr-01000075748-4

    147. W-105977

    148. Wln: L E5 B666 Ov Mutj A1 Cq E1 Fv1q

    149. (11beta)-11,21-dihydroxypregn-4-ene-3,2 0-dione

    150. Brd-k73589401-001-04-6

    151. Pregn-4-ene-3, 11,21-dihydroxy-, (11.beta.)-

    152. (9beta,11alpha)-11,21-dihydroxypregn-4-ene-3,20-dione

    153. 11,21-dihydroxypregn-4-ene-3,20-dione, (11.beta.)- #

    154. 4793eb71-d789-498e-b641-c5c1c377b9ff

    155. 17-deoxycortisol;11

    156. A,21-dihydroxyprogesterone;kendalls Compound B

    157. Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11-beta)- (9ci)

    158. Kendall's Compound B; 4-pregnene-11beta,21-diol-3,20-dione; Reichstein's Substance H

    159. Corticosterone Solution, 1.0 Mg/ml In Methanol, Ampule Of 1 Ml, Certified Reference Material

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 346.5 g/mol
    Molecular Formula C21H30O4
    XLogP31.9
    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
    Complexity638
    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-Inflammatory Agents

    Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

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