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    Allopregnane-3a,11b,17a,21-tetrol-20-one

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 302-91-0, 5a-tetrahydrocortisol, Athf, Kendall's compound c, Reichstein's substance c, Tetrahydroallocortisol
    Molecular Formula
    C21H34O5
    Molecular Weight
    366.5  g/mol
    InChI Key
    AODPIQQILQLWGS-FDSHTENPSA-N
    FDA UNII
    A30U7U312E
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-hydroxy-1-[(3R,5S,8S,9S,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
    2.1.2 InChI
    InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19-,20-,21-/m0/s1
    2.1.3 InChI Key
    AODPIQQILQLWGS-FDSHTENPSA-N
    2.1.4 Canonical SMILES
    CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    A30U7U312E
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5alphathf

    2. Allotetrahydrocortisol, (3alpha,5beta,11alpha)-isomer

    3. Allotetrahydrocortisol, (3beta,5alpha,11beta)-isomer

    4. Allotetrahydrocortisol, (3beta,5beta,11beta)-isomer

    5. Allotetrahydrocortisol, (5alpha,11beta)-isomer

    2.3.2 Depositor-Supplied Synonyms

    1. 302-91-0

    2. 5a-tetrahydrocortisol

    3. Athf

    4. Kendall's Compound C

    5. Reichstein's Substance C

    6. Tetrahydroallocortisol

    7. Wintersteiner's Compound D

    8. Allotetrahydrocompound F

    9. 5alpha-tetrahydrocortisol

    10. Alpha-thf

    11. 3alpha,5alpha-tetrahydrocortisol

    12. Allocortisol, Tetrahydro-

    13. Cortisol, Allotetrahydro-

    14. Compound F, Allotetrahydro-

    15. Allo-3alpha-tetrahydrocortisol

    16. Allo-tetrahydrocortisol

    17. Allopregnane-3alpha,11beta,17alpha,21-tetrol-20-one

    18. Allo-3alpha-tetrahydro Cortisol

    19. A30u7u312e

    20. Nsc-86469

    21. 3.alpha.,5.alpha.-tetrahydrocortisol

    22. 2-hydroxy-1-[(3r,5s,8s,9s,10s,11s,13s,14s,17r)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

    23. Unii-a30u7u312e

    24. 3,11,17,21-tetrahydroxypregnan-20-one

    25. Einecs 206-131-1

    26. .alpha.-thf

    27. Nsc 86469

    28. A-thf

    29. Allotetrahydro-cortisol

    30. Tetrahydro-allocortisol

    31. 3a-allotetrahydrocortisol

    32. Allotetrahydro-compound F

    33. 3a,5a-tetrahydrocortisol

    34. Allo-3a-tetrahydrocortisol

    35. 5.alpha.-tetrahydrocortisol

    36. Allo-3?-tetrahydro Cortisol

    37. Allo-3

    38. A-tetrahydro Cortisol

    39. Schembl5609666

    40. Allo-3.alpha.-tetrahydrocortisol

    41. Chebi:89627

    42. Dtxsid80861575

    43. 3alpha, 5alpha-tetrahydrocortisol

    44. Nsc86469

    45. Zinc3913922

    46. 3-alpha,11-beta,17-alpha,21-tetrahydroxy-5-alpha-pregnan-20-one

    47. Lmst02030200

    48. 3.alpha.-allotetrahydrocortisol

    49. Allopregnane-3a,11b,21-tetrol-20-one

    50. Hy-113215

    51. Cs-0059329

    52. 5a-pregnane-3a,11b,17a,21-tetrol-20-one

    53. Allopregnane-3a,11b,17a,21-tetrol-20-one

    54. 5a-pregnane-3a,11b,17a,21-tetraol-20-one

    55. 3a,11b,17,21-tetrahydroxy-5a-pregnan-20-one

    56. 3a,11b,17a,21-tetrahydroxy-5a-pregnan-20-one

    57. Allopregnane-3.alpha.,17.alpha.,21-tetrol-20-one

    58. Q27161825

    59. 5.alpha.-pregnan-20-one,11.beta.,17,21-tetrahydroxy-

    60. 17-(1-keto-2-hydroxyethyl)androstane-3,11,17-triol

    61. 5alpha-pregnan-20-one, 3alpha,11beta,17,21-tetrahydroxy-

    62. Allopregnane-3.alpha.,11.beta.,17.alpha.,21-tetrol-20-one

    63. 3.alpha.,11.beta.,17,21-tetrahydroxy-20-oxo-5.alpha.-pregnane

    64. 3.alpha.,11.beta.,17,21-tetrahydroxy-5.alpha.-pregnan-20-one

    65. Allopregnane-3.alpha.,11.beta.,17.alpha.,21-tetrol-20-one [mi]

    66. Pregnan-20-one, 3,11,17,21-tetrahydroxy-, (3alpha,5alpha,11beta)-

    67. Pregnan-20-one,11,17,21-tetrahydroxy-, (3.alpha.,5.alpha.,11.beta.)-

    68. (3.alpha.,5.alpha.,11.beta.)-3,11,17,21-tetrahydroxypregnan-20-one

    69. Pregnan-20-one, 3,11,17,21-tetrahydroxy-, (3.alpha.,5.alpha.,11.beta.)-

    70. 2-hydroxy-1-((3r,8s,9s,10s,11s,13s,14s,17r)-3,11,17-trihydroxy-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)ethanone

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 366.5 g/mol
    Molecular Formula C21H34O5
    XLogP32.5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass366.24062418 g/mol
    Monoisotopic Mass366.24062418 g/mol
    Topological Polar Surface Area98 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity593
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1