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    CAS 516-55-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Isopregnanolone, Allopregnanolone, 516-55-2, Sepranolone, Alloepipregnanolone, 5alpha-pregnan-3beta-ol-20-one
    Molecular Formula
    C21H34O2
    Molecular Weight
    318.5  g/mol
    InChI Key
    AURFZBICLPNKBZ-FZCSVUEKSA-N
    FDA UNII
    3P8Z6V53MU
    A pregnane found in the urine of pregnant women and sows. It has anesthetic, hypnotic, and sedative properties.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
    2.1.2 InChI
    InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
    2.1.3 InChI Key
    AURFZBICLPNKBZ-FZCSVUEKSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
    2.1.5 Isomeric SMILES
    CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    3P8Z6V53MU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3 Alpha Hydroxy 5 Alpha Pregnan 20 One

    2. 3 Alpha Hydroxy 5 Beta Pregnan 20 One

    3. 3 Alpha, 5 Beta Tetrahydroprogesterone

    4. 3 Alpha, 5 Beta-tetrahydroprogesterone

    5. 3 Alpha-hydroxy-5 Alpha-pregnan-20-one

    6. 3 Alpha-hydroxy-5 Beta-pregnan-20-one

    7. 3 Hydroxypregnan 20 One

    8. 3-hydroxypregnan-20-one

    9. 3beta Hydroxy 5alpha Pregnan 20 One

    10. Allopregnan 3 Beta Ol 20 One

    11. Allopregnan-3 Beta-ol-20-one

    12. Allopregnanolone

    13. Alpha-hydroxy-5 Alpha-pregnan-20-one, 3

    14. Alpha-hydroxy-5 Beta-pregnan-20-one, 3

    15. Alpha-pregnan-20-one, 3 Alpha-hydroxy-5

    16. Beta-ol-20-one, Allopregnan-3

    17. Beta-pregnan-20-one, 3 Alpha-hydroxy-5

    18. Eltanolone

    19. Epipregnanolone

    20. Pregnan 3alpha Ol 20 One

    21. Pregnan-3alpha-ol-20-one

    22. Pregnanolone

    23. Pregnanolone, (3alpha)-isomer

    24. Pregnanolone, (3alpha, 5beta, 17-alpha)-isomer

    25. Pregnanolone, (3alpha,5alpha)-isomer

    26. Pregnanolone, (3alpha,5beta)-isomer

    27. Pregnanolone, (3beta)-isomer

    28. Pregnanolone, (3beta, 5alpha)-isomer

    29. Pregnanolone, (3beta, 5alpha, 17alpha)-isomer

    30. Pregnanolone, (3beta, 5alpha, 8alpha, 17beta)-isomer

    31. Pregnanolone, (3beta, 5beta)-isomer

    32. Pregnanolone, (3beta, 5beta, 17alpha)-isomer

    33. Pregnanolone, (3beta, 5beta,14beta)-isomer

    34. Pregnanolone, (5alpha)-isomer

    35. Sepranolone

    2.3.2 Depositor-Supplied Synonyms

    1. Isopregnanolone

    2. Allopregnanolone

    3. 516-55-2

    4. Sepranolone

    5. Alloepipregnanolone

    6. 5alpha-pregnan-3beta-ol-20-one

    7. Allopregnan-3beta-ol-20-one

    8. Isoallopregnanolone

    9. Nsc 97078

    10. 3beta-hydroxy-5alpha-pregnane-20-one

    11. Sepranolone [inn]

    12. 3-beta-hydroxy-5-alpha-pregnan-20-one

    13. U 0949

    14. 5a-pregnan-3b-ol-20-one

    15. (3beta,5alpha)-3-hydroxypregnan-20-one

    16. 3p8z6v53mu

    17. Chembl2057301

    18. Chebi:11909

    19. Nsc-97078

    20. Uc1010

    21. Uc-1010

    22. U-0949

    23. 3.beta.-hydroxy-5.alpha.-tetrahydroprogesterone

    24. Pregnan-20-one, 3-hydroxy-, (3.beta.,5.alpha.)-

    25. Allopregnan-3.beta.-ol-20-one

    26. 3-beta-allopregnanolone

    27. 3b-hydroxy-5a-pregnan-20-one

    28. 5-alpha-dihydropregnenolone

    29. 5a-dihydropregnenolone

    30. 3.beta.-hydroxy-5.alpha.-pregnan-20-one

    31. Einecs 208-224-2

    32. Allopregnan-3b-ol-20-one

    33. Unii-3p8z6v53mu

    34. 3beta-hydroxy-5alpha-tetrahydroprogesterone

    35. 5.alpha.-pregnan-3.beta.-ol-20-one

    36. 5.alpha.-pregnane-3.beta.-ol-20-one

    37. 1-[(3s,5s,8r,9s,10s,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone

    38. 3b-allopregnanolone

    39. 5.alpha.-pregnan-20-one, 3.beta.-hydroxy-

    40. 5alpha-pregnan-20-one, 3beta-hydroxy-

    41. 5-alpha-pregnan-20-one, 3-beta-hydroxy-

    42. 3.beta.-allopregnanolone

    43. 3beta-tetrahydroprogesterone

    44. Pregnan-20-one, 3-hydroxy-, (3beta,5alpha)-

    45. 5.alpha.-dihydropregnenolone

    46. 5a-pregnane-3b-ol-20-one

    47. Pregnan-20-one, 3-hydroxy-, (3-beta,5-alpha)-

    48. Schembl598848

    49. Allopregnane-3.beta.-ol-20-one

    50. Dtxsid001023710

    51. Zinc3833954

    52. 3b-hydroxy-5a-tetrahydroprogesterone

    53. 3beta-hydroxy-5alpha-pregna-20-one

    54. 5-alpha-pregnan-3-beta-ol-20-one

    55. Bdbm50388495

    56. Lmst02030173

    57. 3b-hydroxy-5a,17b-pregnan-20-one

    58. Akos027250789

    59. Db12972

    60. Uc 1010

    61. As-82855

    62. Pregnan-20-ne, 3-ydroxy-, (3,5)-

    63. 3-deoxo-3b-hydroxy-5a-dihydroprogesterone

    64. (3beta,5alpha)-3-hydroxy-pregnan-20-one

    65. Hy-113307

    66. Cs-0059559

    67. Allopregnan-3.beta.-ol-20-one [mi]

    68. 3-hydroxypregnan-20-one, (3.beta.,5.alpha.)-

    69. 516p552

    70. Q18352362

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 318.5 g/mol
    Molecular Formula C21H34O2
    XLogP34.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass318.255880323 g/mol
    Monoisotopic Mass318.255880323 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity500
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of postpartum depression

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Anesthetics

    Agents capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site. (See all compounds classified as Anesthetics.)