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CAS 13951-70-7
PharmaCompass
CAS 13951-70-7
Also known as: 13951-70-7, Unii-sw97540dc2, 11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione, 11b,16a,17a,21-tetrahydroxypregna-1,4-diene-3,20-dione, Pregna-1,4-diene-3,20-dione, 11,16,17,21-tetrahydroxy-, (11b,16a)-, 16
Molecular Formula
C21H28O6
Molecular Weight
376.449  g/mol
InChI Key
SEKYBDYVXDAYPY-ILNISADRSA-N
FDA UNII
SW97540DC2

1 2D Structure

CAS 13951-70-7

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. Unii-sw97540dc2

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

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

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

6. 16

7. A-hydroxyprednisolone

8. 16alpha-hydroxy-prednisonlone

9. Einecs 237-731-1

10. 16a-hydroxy-prednisolone

11. (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

12. Pubchem12675

13. Schembl145096

14. (11

15. A,16

16. A)-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

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

18. 16-alpha-hydroxy Prednisolone

19. Chembl3542319

20. Sekybdyvxdaypy-ilnisadrsa-n

21. Sw97540dc2

22. (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

23. Zinc22066879

24. Akos025286083

25. Bcp9000061

26. Aj-80954

27. Cj-17313

28. Bcp0726000097

29. Ab2000752

30. St24038247

31. 951t707

32. Q-101381

33. Budesonide Impurity A (16-alpha-hydroxy-prednisolone)

34. (11?,16?)-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione

35. (11

36. A,16

37. A)-11,16,17,21-tetrahydroxypregna-1,4-diene-3,20-dione; 16

38. A-hydroxyprednisolone

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

40. 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 Weight 376.449 g/mol
Molecular Formula C21H28O6
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass376.189 g/mol
Monoisotopic Mass376.189 g/mol
Topological Polar Surface Area115 A^2
Heavy Atom Count27
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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