16a-Hydroxyprednisolone

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8 End Use APIs
3 Related Intermediates

Symbiotec 16-Alpha-Hydroxy Prednisolone

Chemistry

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Also known as: 13951-70-7, 16, A-hydroxyprednisolone, 11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, Sw97540dc2, 11b,16a,17a,21-tetrahydroxypregna-1,4-diene-3,20-dione

Molecular Formula

C₂₁H₂₈O₆

Molecular Weight

376.4 g/mol

InChI Key

SEKYBDYVXDAYPY-ILNISADRSA-N

FDA UNII

SW97540DC2

1 2D Structure

16-Alpha-Hydroxy Prednisolone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1

2.1.3 InChI Key

SEKYBDYVXDAYPY-ILNISADRSA-N

2.1.4 Canonical SMILES

CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

SW97540DC2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13951-70-7

2. 16

3. A-hydroxyprednisolone

4. 11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

5. Sw97540dc2

6. 11b,16a,17a,21-tetrahydroxypregna-1,4-diene-3,20-dione

7. Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11b,16a)-

8. (8s,9s,10r,11s,13s,14s,16r,17s)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one

9. 11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione (16alpha-hydroxyprednisolone)

10. (11beta,16alpha)-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

11. Einecs 237-731-1

12. Dtxsid20930496

13. Unii-sw97540dc2

14. Mfcd00872019

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

16. 16

17. A-hydroxy-prednisolone

18. Ec 237-731-1

19. 11?,16?,17?,21-tetrahydroxypregna-1,4-diene-3,20-dione

20. Schembl145096

21. 16a-hydroxy-prednisolone

22. Chembl3542319

23. Bcp04133

24. Ac1111

25. Zinc22066879

26. 16.alpha.-hydroxyprednisolone

27. Akos025286083

28. Bcp9000061

29. Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11.beta.,16.alpha.)-

30. Bcp0726000097

31. Budesonide Impurity A [ep Impurity]

32. Hy-117580

33. Cs-0066553

34. 951t707

35. A807552

36. Q-101381

37. Q27289433

38. (11?,16?)-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

39. 11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione

40. Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11beta,16alpha)-

41. (9s,10r,11s,13s,14s,16r,17s)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-3-one

42. 16alpha-hydroxyprednisolone (11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione)

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈O₆
Molecular Weight	376.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	376.18858861 g/mol
Monoisotopic Mass	376.18858861 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	756
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