1097-51-4

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Also known as: 1097-51-4, 16a,17a-epoxyprogesterone, (6ar,6bs,8as,8bs,9ar,10as,10br)-8b-acetyl-6a,8a-dimethyl-5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-dodecahydro-1h-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4(2h)-one, 16alpha,17alpha-epoxyprogesterone, 16,17-epoxyprogesterone, 16-alpha,17-epoxypregn-4-ene-3,20-dione

Molecular Formula

C₂₁H₂₈O₃

Molecular Weight

328.4 g/mol

InChI Key

LHNVKVKZPHUYQO-SRWWVFQWSA-N

FDA UNII

F2DR02G069

1 2D Structure

1097-51-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

2.1.2 InChI

InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

2.1.3 InChI Key

LHNVKVKZPHUYQO-SRWWVFQWSA-N

2.1.4 Canonical SMILES

CC(=O)C12C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C

2.1.5 Isomeric SMILES

CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C

2.2 Other Identifiers

2.2.1 UNII

F2DR02G069

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 16 Alpha,17-epoxyprogesterone

2. 16 Alpha,17-epoxyprogesterone, (16beta,17alpha)-isomer

3. 16,17-epoxy-4-pregnene-3,20-dione

2.3.2 Depositor-Supplied Synonyms

1. 1097-51-4

2. 16a,17a-epoxyprogesterone

3. (6ar,6bs,8as,8bs,9ar,10as,10br)-8b-acetyl-6a,8a-dimethyl-5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-dodecahydro-1h-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4(2h)-one

4. 16alpha,17alpha-epoxyprogesterone

5. 16,17-epoxyprogesterone

6. 16-alpha,17-epoxypregn-4-ene-3,20-dione

7. Chembl2112759

8. Chebi:34167

9. F2dr02g069

10. Pregn-4-ene-3,20-dione, 16-alpha,17-epoxy-

11. Nsc-18315

12. Pregn-4-ene-3,20-dione, 16,17-epoxy-, (16a)-

13. Pregn-4-ene-3,20-dione, 16,17-epoxy-, (16alpha)-

14. (1r,2s,4r,6s,7s,10s,11r)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

15. 16

16. A,17

17. A-epoxyprogesterone

18. 16a,17a-epoxy-4-pregnen-3,20-dione

19. 16-17a-epoxyprogesterone

20. (16alpha)-16,17-epoxypregn-4-ene-3,20-dione

21. Einecs 214-147-5

22. Nsc 18315

23. Unii-f2dr02g069

24. 16alpha,17-epoxypregn-4-ene-3,20-dione

25. Mfcd00055948

26. Pregn-4-ene-3,20-dione, 16,17-epoxy-, (16-alpha)-

27. 16alpha,17alpha-epoxy-4-pregnen-3,20-dione

28. Schembl4539514

29. Dtxsid501318792

30. Nsc18315

31. Zinc3982458

32. Bbl030013

33. Bdbm50407978

34. Stk801869

35. Akos005622696

36. Zk-5197

37. 16 Alpha ,17 Alpha -epoxyprogesterone

38. 16.alpha.,17-epoxyprogesterone

39. Ds-12125

40. 16alpha,17alpha-epoxyprogesterone, ~98%

41. 16alpha,17-epoxy-4-pregnene-3,20-dione

42. Cs-0145392

43. Progesterone, 16.alpha.,17-epoxy-

44. 16.alpha.,17.alpha.-epoxyprogesterone

45. 16.alpha.,17.alpha.-oxidoprogesterone

46. D70987

47. 097e514

48. A927380

49. Pregn-4-ene-3, 16,17-epoxy-, (16.alpha.)-

50. W-108705

51. 16.alpha.,17-epoxypregn-4-ene-3,20-dione

52. Q27115861

53. 16.alpha.,17.alpha.-epoxy-4-pregnene-3,20-dione

54. 16.alpha.,17.alpha.-oxidopregn-4-ene-3,20-dione

55. Pregn-4-ene-3,20-dione, 16.alpha.,17-epoxy-

56. (8r,10r,13s,16r,17s)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-20-oxa-cyclopropa[16,17]cyclopenta[a]phenanthren-3-one

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈O₃
Molecular Weight	328.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	328.20384475 g/mol
Monoisotopic Mass	328.20384475 g/mol
Topological Polar Surface Area	46.7 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	679
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