Prednisolone Valerate Acetate

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Also known as: Acepreval, 72064-79-0, Lidomex, Prednisolone 17-valerate 21-acetate, Prednisolone valeroacetate, Prednisolone valerate acetate [jan]

Molecular Formula

C₂₈H₃₈O₇

Molecular Weight

486.6 g/mol

InChI Key

DGYSDXLCLKPUBR-SLPNHVECSA-N

FDA UNII

2JB27QJW3D

1 2D Structure

Prednisolone Valerate Acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1

2.1.3 InChI Key

DGYSDXLCLKPUBR-SLPNHVECSA-N

2.1.4 Canonical SMILES

CCCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)C(=O)COC(=O)C

2.1.5 Isomeric SMILES

CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)COC(=O)C

2.2 Other Identifiers

2.2.1 UNII

2JB27QJW3D

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acepreval

2. Prednisolone 17-valerate-21-acetate

2.3.2 Depositor-Supplied Synonyms

1. Acepreval

2. 72064-79-0

3. Lidomex

4. Prednisolone 17-valerate 21-acetate

5. Prednisolone Valeroacetate

6. Prednisolone Valerate Acetate [jan]

7. 2jb27qjw3d

8. 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate 17-valerate

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

10. Prednival Acetate (prednisolone 17-valerate 21-acetate)

11. Prednisolone Valerate Acetate (jan)

12. 1,4-pregnadien-11-beta, 17,21-triol-3,20-dione 17-valerate-21-acetate

13. (11beta)-21-(acetyloxy)-11-hydroxy-17-[(1-oxopentyl)oxy]pregna-1,4-diene-3,20-dione

14. (8s,9s,10r,11s,13s,14s,17r)-17-(2-acetoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl Pentanoate

15. Einecs 276-312-8

16. Prednisolone-17-valerate-21-acetate

17. Unii-2jb27qjw3d

18. Brn 2713941

19. Spirazon (tn)

20. Prednisolone 21-acetate 17-valerate

21. Prednisone Impurity 3

22. 11-beta,17-alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione 21-acetate 17-valerate

23. 21-(acetyloxy)-11-beta-hydroxy-17-((1-oxopentyl)oxy)pregna-1,4-diene-3,20-dione

24. Schembl375318

25. Chembl1697848

26. Dtxsid3023506

27. Chebi:135785

28. Zinc4214175

29. 11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione 21-acetate 17-valerate

30. Ncgc00532510-01

31. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11-hydroxy-17-((1-oxopentyl)oxy)-, (11-beta)-

32. Prednisolone Valeroacetate [who-dd]

33. D03301

34. 064p790

35. Q-101384

36. Q27254822

37. (11beta)-21-(acetyloxy)-11-hydroxy-3,20-dioxopregna-1,4-dien-17-yl Pentanoate

38. (9s,10r,11s,13s,14s,17r)-17-(2-acetoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl Pentanoate

39. 11.beta.,17.alpha.,21-trihydroxy-1,4-pregnadiene-3,20-dione 21-acetate 17-valerate

40. Pdl

41. Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11-hydroxy-17-((1-oxopentyl)oxy)-, (11.beta.)-

2.4 Create Date

2005-11-20

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₈O₇
Molecular Weight	486.6 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	486.26175355 g/mol
Monoisotopic Mass	486.26175355 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	980
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