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2D Structure
Also known as: 50629-82-8, 2-chloroflumethasone, Halometasone [inn], Halometasone monohydrate, Halometasone hydrate, J69z9uu41z
Molecular Formula
C22H27ClF2O5
Molecular Weight
444.9  g/mol
InChI Key
GGXMRPUKBWXVHE-MIHLVHIWSA-N
FDA UNII
J69Z9UU41Z

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
2.1.2 InChI
InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1
2.1.3 InChI Key
GGXMRPUKBWXVHE-MIHLVHIWSA-N
2.1.4 Canonical SMILES
CC1CC2C3CC(C4=CC(=O)C(=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)Cl)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@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)Cl)F
2.2 Other Identifiers
2.2.1 UNII
J69Z9UU41Z
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 2-chloro-6alpha, 9-difluoro-11beta, 17,21-trihydroxy-16alpha-methylpregna-1,4-dien-3,20-dione

2. C 48,401-ba

3. C-48,401-ba

4. Halometasone Monohydrate

5. Sicorten

2.3.2 Depositor-Supplied Synonyms

1. 50629-82-8

2. 2-chloroflumethasone

3. Halometasone [inn]

4. Halometasone Monohydrate

5. Halometasone Hydrate

6. J69z9uu41z

7. Halometasone (inn)

8. Pregna-1,4-diene-3,20-dione, 2-chloro-6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6alpha,11beta,16alpha)-

9. Halometasona

10. Halometasonum

11. Smr000466330

12. Halometasonum [inn-latin]

13. Halometasona [inn-spanish]

14. Unii-j69z9uu41z

15. (6s,8s,9r,10s,11s,13s,14s,16r,17r)-2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

16. Einecs 256-664-9

17. Halometasone [mi]

18. Schembl4872

19. Halometasone [mart.]

20. Mls000759439

21. Mls001424089

22. Halometasone [who-dd]

23. Chembl1587228

24. Dtxsid1048382

25. Chebi:135724

26. Hms2051c16

27. Hms2232n17

28. Zinc3938673

29. Akos025402048

30. Ac-3528

31. Ccg-100880

32. Db13728

33. Nc00130

34. 2-chlor-6alpha,9-difluor-11beta,17,21-trihydroxy-16alpha-methyl-1,4-pregnadien-3,20-dion

35. As-78199

36. Cs-0453061

37. D07202

38. Ab00639905-06

39. 629h828

40. Q-101370

41. Q10910139

42. (6s,8s,9r,10s,11s,13s,14s,16r,17r)-2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-3-one

43. 2-chloro-6.alpha.,9-difluoro-11.beta.,17,21-trihydroxy-16.alpha.-methylpregna-1,4-diene-3,20-dione

44. 2-chloro-6alpha,9-difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 444.9 g/mol
Molecular Formula C22H27ClF2O5
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass444.1515080 g/mol
Monoisotopic Mass444.1515080 g/mol
Topological Polar Surface Area94.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity889
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Anti-Inflammatory Agents

Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)


Dermatologic Agents

Drugs used to treat or prevent skin disorders or for the routine care of skin. (See all compounds classified as Dermatologic Agents.)


Glucocorticoids

A group of CORTICOSTEROIDS that affect carbohydrate metabolism (GLUCONEOGENESIS, liver glycogen deposition, elevation of BLOOD SUGAR), inhibit ADRENOCORTICOTROPIC HORMONE secretion, and possess pronounced anti-inflammatory activity. They also play a role in fat and protein metabolism, maintenance of arterial blood pressure, alteration of the connective tissue response to injury, reduction in the number of circulating lymphocytes, and functioning of the central nervous system. (See all compounds classified as Glucocorticoids.)


4.2 ATC Code

D - Dermatologicals

D07 - Corticosteroids, dermatological preparations

D07A - Corticosteroids, plain

D07AC - Corticosteroids, potent (group iii)

D07AC12 - Halometasone