DSSTox_CID_3422

Synopsis, Chemistry

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Also known as: 1597-82-6, Haldrone, Paramethasone 21-acetate, [2-[(6s,8s,9s,10r,11s,13s,14s,16r,17r)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate, 8x50n88zdp, Monocortin

Molecular Formula

C₂₄H₃₁FO₆

Molecular Weight

434.5 g/mol

InChI Key

HYRKAAMZBDSJFJ-LFDBJOOHSA-N

FDA UNII

8X50N88ZDP

1 2D Structure

DSSTox_CID_3422

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

2.1.2 InChI

InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1

2.1.3 InChI Key

HYRKAAMZBDSJFJ-LFDBJOOHSA-N

2.1.4 Canonical SMILES

CC1CC2C3CC(C4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)COC(=O)C)O)C)O)C)F

2.1.5 Isomeric SMILES

C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)F

2.2 Other Identifiers

2.2.1 UNII

8X50N88ZDP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1597-82-6

2. Haldrone

3. Paramethasone 21-acetate

4. [2-[(6s,8s,9s,10r,11s,13s,14s,16r,17r)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Acetate

5. 8x50n88zdp

6. Monocortin

7. Chebi:31963

8. [2-[(6s,8s,9s,10r,13s,14s,16r,17r)-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Acetate

9. Cortidene

10. Haldrate

11. Sintecort

12. Dilar

13. Stemex

14. 6alpha-fluoro-11beta,17alpha,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione Acetate

15. Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-6-fluoro-11,17-dihydroxy-16-methyl-, (6a,11b,16a)-

16. Acetate De Paramethasone

17. Unii-8x50n88zdp

18. Paramethasone Acetate [usan:jan]

19. Ncgc00185748-01

20. Haldrone (tn)

21. Einecs 216-486-4

22. Paramethazone Acetate

23. Dsstox_cid_3422

24. Schembl7126

25. Dsstox_rid_77021

26. Dsstox_gsid_23422

27. 21-acetyl-6-alpha-fluoro-16-alpha-methylprednisolone

28. 6-alpha-fluoro-16-alpha-methylprednisolone 21-acetate

29. 16-alpha-methyl-6-alpha-fluoro-prednisolone-21-acetate

30. Chembl1200342

31. Dtxsid8023422

32. Paramethasone Acetate (jan/usan)

33. Paramethasone Acetate [jan]

34. Zinc4214095

35. Paramethasone Acetate [usan]

36. Tox21_113132

37. Lmst02030123

38. Paramethasone Acetate [vandf]

39. Paramethasone Acetate [mart.]

40. Paramethasone Acetate [who-dd]

41. Db14657

42. Paramethasone 21-acetate [mi]

43. 6alpha-fluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-acetate

44. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6-fluoro-11,17-dihydroxy-16-methyl-, (6.alpha.,11.beta.,16.alpha.)-

45. Cas-1597-82-6

46. Paramethasone Acetate [orange Book]

47. Hy-107939

48. Paramethasone Acetate [usp Impurity]

49. Cs-0030945

50. D01229

51. 16alpha-methyl-6alpha-fluoroprednisolone 21-acetate

52. Q27114737

53. (6alpha,11beta,16alpha)-21-(acetyloxy)-6-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione

54. (6alpha,11beta,16alpha)-6-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl Acetate

55. 6.alpha.-fluoro-11.beta.,17,21-trihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione 21-acetate

56. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-6-fluoro-11,17-dihydroxy-16-methyl-, (6alpha,11beta,16alpha)-

57. Pregna-1,4-diene-3,20-dione, 6-alpha-fluoro-11-beta,17,21-trihydroxy-16-alpha-methyl-, 21-acetate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₁FO₆
Molecular Weight	434.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	434.21046687 g/mol
Monoisotopic Mass	434.21046687 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	895
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1