Delcortin

Synopsis, Chemistry

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Also known as: Prednisone 21-acetate, 125-10-0, Cortancyl, Delcortin, Deltalone, Nisone

Molecular Formula

C₂₃H₂₈O₆

Molecular Weight

400.5 g/mol

InChI Key

MOVRKLZUVNCBIP-RFZYENFJSA-N

FDA UNII

OU93QEL83U

1 2D Structure

Delcortin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

2.1.2 InChI

InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

2.1.3 InChI Key

MOVRKLZUVNCBIP-RFZYENFJSA-N

2.1.4 Canonical SMILES

CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)C=CC34C)C)O

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

OU93QEL83U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 21-(acetoxy)-17-hydroxypregna-1,4-diene-3,11,20-trione

2. Nison

3. Nisone

4. Nisone Ammonium Salt

2.3.2 Depositor-Supplied Synonyms

1. Prednisone 21-acetate

2. 125-10-0

3. Cortancyl

4. Delcortin

5. Deltalone

6. Nisone

7. Delta-corlin

8. Delta1-cortisone-21-acetate

9. Delta'-dehydrocortisone Acetate

10. Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy-

11. Prednisone-21-acetate

12. Nsc 10965

13. U 6167

14. Ou93qel83u

15. [2-[(8s,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] Acetate

16. 21-acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione

17. Chebi:34655

18. .delta.1-cortisone-21-acetate

19. Nsc-10965

20. 1,4-pregnadien-17alpha,21-diol-3,11,20-trione-21-acetate

21. Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate

22. 17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl Acetate

23. Mls002638169

24. Einecs 204-726-0

25. Unii-ou93qel83u

26. Brn 2342061

27. .delta.-corlin

28. 2-((8s,9s,10r,13s,14s,17r)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl Acetate

29. 1,4-pregnadien-17-alpha,21-diol-3,11,20-trione-21-acetate

30. Prednisone, 21-acetate

31. 4-08-00-03532 (beilstein Handbook Reference)

32. Mls001164126

33. Schembl180409

34. Delta-1-dehydrocortison Acetate

35. Chembl1507567

36. Dtxsid20154539

37. Hms2877o11

38. .delta.'-dehydrocortisone Acetate

39. .delta.1-dehydrocortisone Acetate

40. Prednisone Acetate [mart.]

41. Bcp11153

42. Hy-b1832

43. Nsc10965

44. Prednisone Acetate [who-dd]

45. Zinc3881638

46. Prednisone 21-acetate [mi]

47. Mfcd00200229

48. S5489

49. Akos015901581

50. Db14646

51. Ncgc00246186-01

52. As-12961

53. Smr000539571

54. Prednisone Impurity E [ep Impurity]

55. Cs-0013902

56. Prednisone Acetate 100 Microg/ml In Methanol

57. D08416

58. 125p100

59. J-005194

60. Q27116200

61. Pregna-1,11,20-trione, 21-(acetyloxy)-17-hydroxy-

62. Pregna-1,11,20-trione, 17,21-dihydroxy-, 21-acetate

63. 21-(acetyloxy)-17-hydroxy-pregna-1,4-diene-3,11,20-trione

64. 21-(acetyloxy)-17-hydroxypregna-1,4-diene-3,11,20-trione

65. 1,4-pregnadien-17.alpha.,21-diol-3,11,20-trione-21-acetate

66. 17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl Acetate, (17.alpha.)- #

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈O₆
Molecular Weight	400.5 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	400.18858861 g/mol
Monoisotopic Mass	400.18858861 g/mol
Topological Polar Surface Area	97.7 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	869
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1