CAS-39025-23-5

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Also known as: (z)-guggulsterone, Z-guggulsterone, 39025-23-5, 95975-55-6, Guggulsterones z, Cis-guggulsterone

Molecular Formula

C₂₁H₂₈O₂

Molecular Weight

312.4 g/mol

InChI Key

WDXRGPWQVHZTQJ-OSJVMJFVSA-N

FDA UNII

6CST3U34GN

(Z)-guggulsterone is a natural product found in Commiphora mukul and Commiphora wightii with data available.

1 2D Structure

CAS 39025-23-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione

2.1.2 InChI

InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1

2.1.3 InChI Key

WDXRGPWQVHZTQJ-OSJVMJFVSA-N

2.1.4 Canonical SMILES

CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

2.1.5 Isomeric SMILES

C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

2.2 Other Identifiers

2.2.1 UNII

6CST3U34GN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (e)-guggulsterone

2. (z)-guggulsterone

3. Pregna-4,17-diene-3,16-dione

4. Pregna-4,17-diene-3,16-dione, (17e)-isomer

5. Pregna-4,17-diene-3,16-dione, (17z)-isomer

2.3.2 Depositor-Supplied Synonyms

1. (z)-guggulsterone

2. Z-guggulsterone

3. 39025-23-5

4. 95975-55-6

5. Guggulsterones Z

6. Cis-guggulsterone

7. Guggulsterone Z

8. Guggulsterone, (z)-

9. Guggulsterone E&z

10. 6cst3u34gn

11. (z)-pregna-4,17(20)-diene-3,16-dione

12. Pregna-4,17(20)-diene-3,16-dione, (17z)-

13. Pregna-4,17(20)-diene-3,16-dione

14. (8r,9s,10r,13s,14s,17z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione

15. Gugulsterone

16. (17z)-guggulsterone

17. Unii-6cst3u34gn

18. 4,17(20)-cis-pregnadiene-3,6-dione

19. Guggulsterones E&z

20. Gs

21. (e&z)-guggulsterone

22. Guggulsterone Z-form

23. (17z)-pregna-4,17(20)-diene-3,16-dione

24. Dsstox_cid_13539

25. Dsstox_rid_79083

26. Dsstox_gsid_33539

27. Schembl141657

28. Chembl410683

29. Dtxsid1033539

30. Bdbm21725

31. Guggulsterone Z [usp-rs]

32. Chebi:135338

33. Guggulsterone Z-form [mi]

34. Bcp18087

35. Tox21_202518

36. Akos015963432

37. Zinc118912814

38. (z)-guggulsterone, Analytical Standard

39. Ac-6215

40. Ccg-267610

41. Ncgc00091910-01

42. Ncgc00260067-01

43. Ac-28813

44. As-79083

45. Pregna-4,17z(20)-diene-3,16-dione

46. (17z)-pregna-4,17-diene-3,16-dione

47. Cas-39025-23-5

48. Hy-107738

49. Cs-0029421

50. S3792

51. (z)-guggulsterone, >=89% (hplc), Powder

52. 2-(2-aminothiazol-3(2h)-yl)-1-phenylethanone

53. 975g556

54. Brd-k26674531-001-01-3

55. Guggulsterone Z (constituent Of Guggul) [dsc]

56. Q27264514

57. Guggulsterone Z, United States Pharmacopeia (usp) Reference Standard

58. (1s,2r,10r,11s,14z,15s)-14-ethylidene-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,13-dione

2.4 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈O₂
Molecular Weight	312.4 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	312.208930132 g/mol
Monoisotopic Mass	312.208930132 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	640
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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