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Fluocortin Butyl Ester

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Chemistry

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Also known as: Fluocortin butyl ester, Vaspit, 41767-29-7, Sh k 203, Sh-k-203, 6n7oa9mo7o

Molecular Formula

C₂₆H₃₅FO₅

Molecular Weight

446.6 g/mol

InChI Key

XWTIDFOGTCVGQB-FHIVUSPVSA-N

FDA UNII

6N7OA9MO7O

1 2D Structure

Fluocortin Butyl Ester

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

butyl 2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate

2.1.2 InChI

InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1

2.1.3 InChI Key

XWTIDFOGTCVGQB-FHIVUSPVSA-N

2.1.4 Canonical SMILES

CCCCOC(=O)C(=O)C1C(CC2C1(CC(C3C2CC(C4=CC(=O)C=CC34C)F)O)C)C

2.1.5 Isomeric SMILES

CCCCOC(=O)C(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)F)O)C)C

2.2 Other Identifiers

2.2.1 UNII

6N7OA9MO7O

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Fluocortin Butyl Ester

2. Fluocortinbutyl

3. Vaspit

2.3.2 Depositor-Supplied Synonyms

1. Fluocortin Butyl Ester

2. Vaspit

3. 41767-29-7

4. Sh K 203

5. Sh-k-203

6. 6n7oa9mo7o

7. Varlane

8. Shk-203

9. Butyl 2-[(6s,8s,9s,10r,11s,13s,14s,16r,17s)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate

10. Fluocortin Butyl (usan)

11. Butyl 6alpha-fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-oate

12. Fluocortin Butyl [usan]

13. Butyl6alpha-fluoro-11beta-hydroxy-16alpha-methyl-3,20-dioxopregna-1,4-dien-21-oate

14. Unii-6n7oa9mo7o

15. Fluocortinbutyl

16. Fluocortin Butyl [usan:ban]

17. Einecs 255-543-8

18. Schembl25218

19. Fluocortin Butyl [mi]

20. Chembl2105087

21. Dtxsid60194590

22. Fluocortin Butyl [mart.]

23. Chebi:135728

24. Fluocortin Butyl [who-dd]

25. Zinc4213352

26. 6-alpha-fluor-11-beta-hydroxy-16-alpha-methyl-3,20-dioxo-1,4-pregnadien-21-saure-butylester

27. Butyl 6-alpha-fluoro-11-beta-hydroxy-16-alpha-methyl-3,20-dioxo-1,4-pregnadien-21-oate

28. Hy-106567

29. Cs-0026066

30. D04217

31. Q27265191

32. Butyl 6.alpha.-fluoro-11.beta.-hydroxy-16.alpha.-methyl-3,20-dioxopregna-1,4-dien-21-oate

33. Pregna-1,4-dien-21-oic Acid, 6-fluoro-11-hydroxy-16-methyl-3,20-dioxo-, Butyl Ester (6.alpha.,11.beta.,16.alpha.)-

34. Pregna-1,4-dien-21-oic Acid, 6-fluoro-11-hydroxy-16-methyl-3,20-dioxo-, Butyl Ester (6alpha,11beta,16alpha)-

2.4 Create Date

2007-02-28

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₅FO₅
Molecular Weight	446.6 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	446.24685237 g/mol
Monoisotopic Mass	446.24685237 g/mol
Topological Polar Surface Area	80.7 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	877
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

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.)

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