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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 5534-02-1, Betamethasone-17-butyrate-21-propionate, 50fh5ag9rw, [(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate, Betamethasone butyrate propionate [jan], Antebate (tn)

Molecular Formula

C₂₉H₃₉FO₇

Molecular Weight

518.6 g/mol

InChI Key

VXOWJCTXWVWLLC-REGDIAEZSA-N

FDA UNII

50FH5AG9RW

1 2D Structure

Betamethasone Butyrate Propionate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3/t17-,20-,21-,22-,26-,27-,28-,29-/m0/s1

2.1.3 InChI Key

VXOWJCTXWVWLLC-REGDIAEZSA-N

2.1.4 Canonical SMILES

CCCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)COC(=O)CC

2.1.5 Isomeric SMILES

CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)COC(=O)CC

2.2 Other Identifiers

2.2.1 UNII

50FH5AG9RW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 5534-02-1

2. Betamethasone-17-butyrate-21-propionate

3. 50fh5ag9rw

4. [(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] Butanoate

5. Betamethasone Butyrate Propionate [jan]

6. Antebate (tn)

7. Betamethasone Butyrate Propionate (jan)

8. Ncgc00183597-01

9. Dsstox_cid_2671

10. Unii-50fh5ag9rw

11. Dsstox_rid_76682

12. Dsstox_gsid_22671

13. Schembl120208

14. Betamethasone-butyrate-propionate

15. Chembl1697785

16. Dtxsid7022671

17. Niosh/tu3838700

18. Chebi:135815

19. Hy-b0775

20. Zinc3920457

21. Tox21_113030

22. Betamethasonebutyratepropionate

23. Cs-7180

24. Cas-5534-02-1

25. Tu38387000

26. Betamethasone Butyrate Propionate [mi]

27. D02032

28. Betamethasone 17-alpha-n-butyrate 21-propionate

29. Betamethasone Butyrate Propionate [who-dd]

30. Q27260787

31. (+)-9-fluoro-11.beta.,17,21-trihydroxy-16.beta.-methylpregna-1,4-diene-3,20-dione 17-butyrate 21-propionate

32. (+)-9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-butyrate 21-propionate

33. (11beta,16beta)-9-fluoro-11-hydroxy-16-methyl-3,20-dioxo-21-(propanoyloxy)pregna-1,4-dien-17-yl Butanoate

34. 9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)-21-(1-oxopropoxy)pregna-1,4-diene-3,20-dione (11beta,16beta)-

35. Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)-21-(1-oxopropoxy)-, (11-beta,16-beta,17-alpha)-

36. Pregna-1,4-diene-3,20-dione, 9-fluoro-11-hydroxy-16-methyl-17-(1-oxobutoxy)-21-(1-oxopropoxy)-, (11beta,16beta)-

37. Pregna-1,4-diene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-16beta-methyl-, 17-butyrate 21-propionate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₉FO₇
Molecular Weight	518.6 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	518.26798174 g/mol
Monoisotopic Mass	518.26798174 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1