DSSTox_CID_31646

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Also known as: Dehydropregnenolone acetate, 979-02-2, 16,17-didehydropregnenolone acetate, Nsc 37741, 3beta-acetoxypregna-5,16-dien-20-one, [(3s,8r,9s,10r,13s,14s)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate

Molecular Formula

C₂₃H₃₂O₃

Molecular Weight

356.5 g/mol

InChI Key

MZWRIOUCMXPLKV-RFOVXIPZSA-N

FDA UNII

832VMW7ZGC

16-dehydropregnenolone acetate is a natural product found in Sphaceloma with data available.

1 2D Structure

DSSTox_CID_31646

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

2.1.2 InChI

InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1

2.1.3 InChI Key

MZWRIOUCMXPLKV-RFOVXIPZSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C

2.1.5 Isomeric SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

2.2 Other Identifiers

2.2.1 UNII

832VMW7ZGC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dehydropregnenolone Acetate

2.3.2 Depositor-Supplied Synonyms

1. Dehydropregnenolone Acetate

2. 979-02-2

3. 16,17-didehydropregnenolone Acetate

4. Nsc 37741

5. 3beta-acetoxypregna-5,16-dien-20-one

6. [(3s,8r,9s,10r,13s,14s)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-yl] Acetate

7. 832vmw7zgc

8. Chembl1761683

9. Chebi:34163

10. Nsc-37741

11. 16-dpa

12. Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3b)-

13. Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3.beta.)-

14. 3beta-acetoxy-5,16-pregnadien-20-one

15. 3.beta.-acetoxypregna-5,16-dien-20-one

16. 20-oxopregna-5,16-dien-3.beta.-yl Acetate

17. 20-oxopregna-5,16-dien-3-beta-yl Acetate

18. Einecs 213-558-7

19. Brn 1026798

20. 20-oxopregna-5,16-dien-3beta-yl Acetate

21. (3-beta)-3-(acetyloxy)pregna-5,16-dien-20-one

22. Pregna-5,16-dien-20-one, 3-beta-hydroxy-, Acetate

23. Pregnadienolone Acetate

24. 3beta-hydroxy-5,16-pregnadien-20-one Acetate

25. Unii-832vmw7zgc

26. 4-hydroxy-4-methoxybiphenyl

27. Dsstox_cid_31646

28. Dsstox_rid_97530

29. Dsstox_gsid_57857

30. 16-dehydropregnenlone Acetate

31. 4-08-00-01125 (beilstein Handbook Reference)

32. Abiraterone Related Compound 1 (pregnenolone-16-ene Acetate)

33. Pregna-5,16-dien-20-one, 3beta-hydroxy-, Acetate

34. Schembl1982395

35. Dtxsid8057857

36. Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3beta)-

37. Pregna-5,16-dien-20-one, 3.beta.-hydroxy-, Acetate

38. Pregna-5,16-dien-20-one, 3-(acetyloxy)-, (3-beta)-

39. Nsc37741

40. Zinc2105100

41. (-)-16-dehydropregnenolone Acetate

42. Tox21_113909

43. Bdbm50340426

44. Mfcd00051130

45. Akos015917345

46. Ks-1008

47. Pregna-5, 3.beta.-hydroxy-, Acetate

48. Ncgc00262911-01

49. Cas-979-02-2

50. 3beta-acetyloxy-pregna-5,16-dien-20-one

51. 5,16-pregnadien-3beta-ol-20-one Acetate

52. Pregna-5, 3-(acetyloxy)-, (3.beta.)-

53. 3.beta.-acetoxy-pregn-5,16-diene-20-one

54. 3.beta.-acetoxy-pregnan-5,16-dien-20-one

55. Cs-0015248

56. 5,16-pregnadiene-3.beta.-ol-20-one Acetate

57. Q-200100

58. 20-oxopregna-5,16-dien-3-yl Acetate, (3.beta.)-

59. Q27115857

60. (3.beta.)-3-(acetyloxy)pregna-5,16-dien-20-one

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₂O₃
Molecular Weight	356.5 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	356.23514488 g/mol
Monoisotopic Mass	356.23514488 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	702
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1