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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 571-31-3, 3beta-hydroxy-5beta-androstan-17-one, 5beta-androstan-3beta-ol-17-one, Beta-etiocholanolone, 3.beta.-etiocholanolone, Epi-5.beta.-androsterone

Molecular Formula

C₁₉H₃₀O₂

Molecular Weight

290.4 g/mol

InChI Key

QGXBDMJGAMFCBF-XRJZGPCZSA-N

FDA UNII

C1751JYC6P

1 2D Structure

Epietiocholanolone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

2.1.2 InChI

InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,18+,19+/m1/s1

2.1.3 InChI Key

QGXBDMJGAMFCBF-XRJZGPCZSA-N

2.1.4 Canonical SMILES

CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O

2.1.5 Isomeric SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O

2.2 Other Identifiers

2.2.1 UNII

C1751JYC6P

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 571-31-3

2. 3beta-hydroxy-5beta-androstan-17-one

3. 5beta-androstan-3beta-ol-17-one

4. Beta-etiocholanolone

5. 3.beta.-etiocholanolone

6. Epi-5.beta.-androsterone

7. Nsc-62996

8. Mls000563094

9. C1751jyc6p

10. Etiocholan-3.beta.-ol-17-one

11. Chebi:89524

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

13. J39.820i

14. 3b-hydroxy-5b-androstan-17-one

15. 5.beta.-epiandrosterone

16. 5.beta.-androstan-17-one, 3.beta.-hydroxy-

17. 3.beta.-hydroxyetiocholan-17-one

18. B-etiocholanolone

19. Methyl-1-alpha

20. Epiaetiocholanolone

21. 3b-etiocholanolone

22. 5b-epiandrosterone

23. Epi-5b-androsterone

24. 3beta-etiocholanolone

25. 3.beta.-hydroxy-5.beta.-androstane-17-one

26. Epi-5beta-androsterone

27. Androstan-17-one, 3-hydroxy-, (3.beta.,5.beta.)-

28. Etiocholan-3b-ol-17-one

29. Unii-c1751jyc6p

30. 3b-hydroxyetiocholan-17-one

31. Etiocholan-3beta-ol-17-one

32. .beta.-etiocholanolone

33. 5b-androstan-3b-ol-17-one

34. 5b-androstane-3b-ol-17-one

35. Chembl260526

36. Schembl5951521

37. 3b-hydroxy-17-oxo-5b-androstane

38. 3b-hydroxy-5b-androstane-17-one

39. Dtxsid601024073

40. Hms2271p11

41. Nsc62996

42. Zinc4743888

43. Bdbm50375560

44. Lmst02020104

45. Akos027381609

46. 5beta-androstan-17-one, 3beta-hydroxy-

47. Smr001215856

48. Androstan-17-one, (3.beta.,5.beta.)-

49. A903385

50. Androstan-17-one, 3-hydroxy-, (3beta,5beta)-

51. 3.beta.-hydroxy-5.beta.-androstan-17-one

52. Q27161719

53. (3as,3br,5ar,7s,9as,9bs,11as)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1h-cyclopenta[a]phenanthren-1-one

54. (3s,5r,8r,10s,13s)-3-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-one

55. (3s,5r,8r,9s,10s,13s,14s)-3-hydroxy-10,13-dimethylhexadecahydro-17h-cyclopenta[a]phenanthren-17-one

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₀O₂
Molecular Weight	290.4 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	290.224580195 g/mol
Monoisotopic Mass	290.224580195 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	459
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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