Isoflupredone Acetate

Synopsis, 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

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 Formula	C₂₃H₂₉FO₆
Molecular Weight	420.5 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	420.19481680 g/mol
Monoisotopic Mass	420.19481680 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	879
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