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Chemistry

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Also known as: 338-98-7, Predef, 9-fluoroprednisolone acetate, Biorinil, Isoflupredone 21-acetate, U-6013
Molecular Formula
C23H29FO6
Molecular Weight
420.5  g/mol
InChI Key
ZOCUOMKMBMEYQV-GSLJADNHSA-N
FDA UNII
55P9TUL75S

Isoflupredone Acetate
1 2D Structure

Isoflupredone Acetate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
2.1.2 InChI
InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
2.1.3 InChI Key
ZOCUOMKMBMEYQV-GSLJADNHSA-N
2.1.4 Canonical SMILES
CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)O
2.1.5 Isomeric SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O
2.2 Other Identifiers
2.2.1 UNII
55P9TUL75S
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 9 Alpha-fluoroprednisolone 21-acetate

2. Biorinil

3. Biorinil, (6alpha,11beta)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 338-98-7

2. Predef

3. 9-fluoroprednisolone Acetate

4. Biorinil

5. Isoflupredone 21-acetate

6. U-6013

7. Predef 2x

8. 9-fluorprednisolone Acetate

9. 21-acetoxy-9-fluoro-11b,17-dihydroxypregna-1,4-diene-3,20-dione

10. U 6013

11. 9alpha-fluoroprednisolone Acetate

12. Nsc-12600

13. Nsc-37977

14. 9-fluoroprednisolone 21-acetate

15. Mls002154168

16. 55p9tul75s

17. Chebi:34517

18. Prednisolone, 21-acetate

19. 9-fluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate

20. 9alpha-fluoro-11beta,17alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate

21. Dsstox_cid_25306

22. Dsstox_rid_80792

23. Dsstox_gsid_45306

24. 2-((8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl Acetate

25. Predef, Veterinary

26. Prednisolone, 9-fluoro-, 21-acetate

27. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11beta)-

28. Predef (veterinary)

29. Predef R 2x

30. Mls002701905

31. Nsc 12600

32. Nsc 37977

33. Unii-55p9tul75s

34. Isoflupredone Acetate [usan]

35. 9.alpha.-fluoroprednisolone Acetate

36. Nsc12600

37. Nsc37977

38. 9-fluoro-11.beta.,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate

39. Pregna-1,20-dione, 9-fluoro-11.beta.,17,21-trihydroxy-, 21-acetate

40. Pregna-1,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11.beta.)-

41. 9.alpha.-fluoroprednisolone 21-acetate

42. Isoflupredone Acetate [usan:usp]

43. Ncgc00016433-01

44. 7793-38-6

45. Cas-338-98-7

46. Einecs 206-423-9

47. Isoflupredone-acetate

48. Prestwick0_000006

49. Prestwick1_000006

50. Prestwick2_000006

51. Prestwick3_000006

52. Isoflupredone Acetate (usp)

53. Schembl42746

54. Bspbio_000011

55. [2-[(8s,9r,10s,11s,13s,14s,17r)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Acetate

56. Spbio_001932

57. Bpbio1_000013

58. Chembl1608183

59. Dtxsid3045306

60. Hms1568a13

61. Hms2095a13

62. Hms2230o19

63. Hms3712a13

64. Bcp11877

65. Zinc4213604

66. Tox21_110437

67. 9alpha-fluoroprednisolone 21-acetate

68. Isoflupredone Acetate [mart.]

69. Akos025402238

70. Isoflupredone Acetate [usp-rs]

71. Isoflupredone Acetate [who-dd]

72. Tox21_110437_1

73. Ac-6833

74. Ccg-220006

75. Db14640

76. Isoflupredone 21-acetate [mi]

77. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-, (11.beta.)-

78. Ncgc00179685-01

79. Ncgc00179685-03

80. As-71583

81. Isoflupredone Acetate [green Book]

82. Nci60_000602

83. Nci60_003588

84. Smr001233466

85. Hy-134116

86. Ab00513794

87. Cs-0138171

88. Isoflupredone Acetate [usp Monograph]

89. D04627

90. W18771

91. 338i987

92. Q-101369

93. Q27116126

94. 21-acetoxy-9-fluoro-11?,17-dihydroxypregna-1,4-diene-3,20-dione

95. 21-acetoxy-9-fluoro-11beta,17-dihydroxypregna-1,4-diene-3,20-dione

96. 9-fluoro-11.beta.,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate

97. Pregna-1,4-diene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-, 21-acetate

98. Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-, 21-acetate

99. Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-, 21-acetate (6ci,7ci,8ci)

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 420.5 g/mol
Molecular Formula C23H29FO6
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass420.19481680 g/mol
Monoisotopic Mass420.19481680 g/mol
Topological Polar Surface Area101 Ų
Heavy Atom Count30
Formal Charge0
Complexity879
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

API Reference Price

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10-May-2023
24-Sep-2024
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