DSSTox_CID_3505

Synopsis, Chemistry

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1 BioAnalytical Methods, 1 USP Standards, 1 Other Ref. Standards

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Also known as: 7681-14-3, Hydeltra-t.b.a., Prednisolone butylacetate, Prednisolone 21-tert-butylacetate, Einecs 231-661-5, Anhydrous prednisolone tebutate

Molecular Formula

C₂₇H₃₈O₆

Molecular Weight

458.6 g/mol

InChI Key

HUMXXHTVHHLNRO-KAJVQRHHSA-N

FDA UNII

1V7A1U282K

1 2D Structure

DSSTox_CID_3505

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1

2.1.3 InChI Key

HUMXXHTVHHLNRO-KAJVQRHHSA-N

2.1.4 Canonical SMILES

CC12CC(C3C(C1CCC2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=CC34C)O

2.1.5 Isomeric SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O

2.2 Other Identifiers

2.2.1 UNII

1V7A1U282K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 11 Beta,17 Alpha,21-trihydroxypregna-1,4-diene-3,20-dione 21-tert-butyl Acetate

2. Codelcortone-tba

3. Prednisolone Butylacetate

4. Prednisolone Tertiary Butyl Acetate

2.3.2 Depositor-Supplied Synonyms

1. 7681-14-3

2. Hydeltra-t.b.a.

3. Prednisolone Butylacetate

4. Prednisolone 21-tert-butylacetate

5. Einecs 231-661-5

6. Anhydrous Prednisolone Tebutate

7. Unii-1v7a1u282k

8. Chebi:8381

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

10. Prednisolone Tertiary Butylacetate

11. 1v7a1u282k

12. 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-(3,3-dimethylbutyrate)

13. Codelcortone Tba

14. Predalone T.b.a.

15. Prednisolone Tebutate [usp]

16. Hydeltra-tba (tn)

17. Prednisolone Butyl Acetete

18. Dsstox_cid_3505

19. Dsstox_rid_97549

20. Dsstox_gsid_23505

21. Schembl40845

22. Chembl1200909

23. Dtxsid8023505

24. Prednisolone Tebutate (jan/usp)

25. Prednisolone Tebutate [jan]

26. Zinc4097474

27. Tox21_113662

28. Hy-u00098

29. Prednisolone Tebutate [vandf]

30. Prednisolone Tebutate [mart.]

31. Prednisolone Tebutate [usp-rs]

32. Cs-7134

33. Db14632

34. Pregna-1,4-diene-3,20-dione, 21-(3,3-dimethyl-1-oxobutoxy)-11,17-dihydroxy-, (11beta)-

35. Ncgc00249886-01

36. Prednisolone Butylacetate [who-dd]

37. Prednisolone Tebutate [green Book]

38. Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3,3-dimethyl-1-oxobutyl)oxy)-, (11beta)-

39. Cas-7681-14-3

40. Prednisolone Tebutate [orange Book]

41. Prednisolone Tebutate [usp Impurity]

42. Prednisolone Tebutate [usp Monograph]

43. C08182

44. D00982

45. Prednisolone 21-tert-butylacetate [mi]

46. 681p143

47. Q27108064

48. (11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate

49. 11.beta.,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-(3,3-dimethylbutyrate)

50. [2-[(8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] 3,3-dimethylbutanoate

51. Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-((3,3-dimethyl-1-oxobutyl)oxy)-, (11.beta.)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₈O₆
Molecular Weight	458.6 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	458.26683893 g/mol
Monoisotopic Mass	458.26683893 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	925
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