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CAS 516-55-2

CAS 516-55-2

Chemistry, 1 End Use API, 1 Related Intermediates

Manufacturers/Suppliers

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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

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 Formula	C₂₁H₃₄O₂
Molecular Weight	318.5 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	318.255880323 g/mol
Monoisotopic Mass	318.255880323 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	500
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)