Diflucortolone Valerate

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Also known as: 59198-70-8, Diflucortolone 21-valerate, Diflucortolone valerate [jan], Nerisona, [2-[(6s,8s,9r,10s,11s,13s,14s,16r,17s)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate, Nerisone

Molecular Formula

C₂₇H₃₆F₂O₅

Molecular Weight

478.6 g/mol

InChI Key

HHJIUUAMYGBVSD-YTFFSALGSA-N

FDA UNII

1A63Z067C8

1 2D Structure

Diflucortolone Valerate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1

2.1.3 InChI Key

HHJIUUAMYGBVSD-YTFFSALGSA-N

2.1.4 Canonical SMILES

CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C

2.1.5 Isomeric SMILES

CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C

2.2 Other Identifiers

2.2.1 UNII

1A63Z067C8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Claral

2. Nerisona

3. Nerisone

4. Nerisone Forte

5. Temetex

2.3.2 Depositor-Supplied Synonyms

1. 59198-70-8

2. Diflucortolone 21-valerate

3. Diflucortolone Valerate [jan]

4. Nerisona

5. [2-[(6s,8s,9r,10s,11s,13s,14s,16r,17s)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Pentanoate

6. Nerisone

7. Temetex

8. Texmeten

9. 1a63z067c8

10. Afusona

11. Dsstox_cid_28524

12. Dsstox_rid_82796

13. Dsstox_gsid_48598

14. Difluocortolone Valerianate

15. Difluocortolone Valerate

16. Cas-59198-70-8

17. Diflucortolonevalerate

18. Diflucortolonvalerianat

19. Diflucortolonvalerianat [german]

20. Einecs 261-655-8

21. Brn 2030579

22. Unii-1a63z067c8

23. Ncgc00183100-01

24. Afusona (tn)

25. Diflucortolon Valerate

26. Schembl3015

27. 6-alpha,9-difluoro-11-beta-hydroxy-16-alpha-methyl-21-valeryloxy-1,4-pregnadiene-3,20-dione

28. 6-alpha,9-difluoro-11-beta-hydroxy-21-valeryloxy-16-alpha-methyl-1,4-pregnadiene-3,20-dione

29. 6alpha,9-difluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-valerate

30. Chembl2358130

31. Diflucortolone Valerate (jp17)

32. Dtxsid1048598

33. Chebi:31484

34. Zinc4212943

35. Tox21_112929

36. Hy-u00058

37. S5414

38. Diflucortolone Valerate Assay Standard

39. Akos015901782

40. Tox21_112929_1

41. Ccg-269528

42. Diflucortolone Valerate [mart.]

43. Diflucortolone Valerate [who-dd]

44. Diflucortolone Valerate Impurity Standard

45. Diflucortolone 21-valerate [mi]

46. Ncgc00263574-01

47. Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11-hydroxy-16-methyl-21-((1-oxopentyl)oxy)-, (6-alpha,11-beta,16-alpha)-

48. Cs-0021944

49. D01764

50. E86978

51. 198d708

52. Q-200986

53. Q10860261

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₆F₂O₅
Molecular Weight	478.6 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	478.25308057 g/mol
Monoisotopic Mass	478.25308057 g/mol
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	943
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