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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

CAS 516-55-2
A pregnane found in the urine of pregnant women and sows. It has anesthetic, hypnotic, and sedative properties.
1 2D Structure

CAS 516-55-2

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.)


BUILDING BLOCK

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