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Chemistry

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Also known as: Ecdysterone, 5289-74-7, Crustecdysone, Beta-ecdysone, Polypodine a, Commisterone

Molecular Formula

C₂₇H₄₄O₇

Molecular Weight

480.6 g/mol

InChI Key

NKDFYOWSKOHCCO-YPVLXUMRSA-N

FDA UNII

779A7KPL0Y

A steroid hormone that regulates the processes of MOLTING or ecdysis in insects. Ecdysterone is the 20-hydroxylated ECDYSONE.

1 2D Structure

20-Hydroxyecdysone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

2.1.2 InChI

InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

2.1.3 InChI Key

NKDFYOWSKOHCCO-YPVLXUMRSA-N

2.1.4 Canonical SMILES

CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

779A7KPL0Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 20 Hydroxyecdysone

2. Beta Ecdysone

3. Beta-ecdysone

4. Crustecdysone

5. Ecdysterone

2.3.2 Depositor-Supplied Synonyms

1. Ecdysterone

2. 5289-74-7

3. Crustecdysone

4. Beta-ecdysone

5. Polypodine A

6. Commisterone

7. Crustecdyson

8. Ecdysteron

9. Isoinokosterone

10. Viticosterone

11. The-7

12. 20-oh Ecdysone

13. Beta-ecdysterone

14. Ekdisten

15. Hydroxyecdysone

16. Polypodine C

17. Ecdysten

18. B-ecdysone

19. (2beta,3beta,5beta,22r)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one

20. Insect Moulting Hormone

21. 779a7kpl0y

22. Bio101

23. Chembl224128

24. Chebi:16587

25. 20e

26. 20-e

27. Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2b,3b,5b,22r)-

28. Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2.beta.,3.beta.,5.beta.,22r)-

29. (2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

30. Beta-ecdisone

31. (2b,3b,5b,22r)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one

32. 2beta,3beta,14alpha,20,22r,25-hexahydroxy-5beta-cholest-7-en-6-one

33. Mfcd00036740

34. 2beta,3beta,14alpha,20r,22r,25-hexahydroxy-5beta-cholest-7-en-6-one

35. (+)-ecdysterone

36. Smr000539832

37. Unii-779a7kpl0y

38. Edysterone

39. Ecdystene

40. Sarconeos

41. .beta-ecdysterone

42. Nsc-629484

43. 20-hydroxyecdyson

44. Nsc 629484

45. Polypodin A

46. Polypodin C

47. Brn 1917578

48. B-ecdysone,commisterone

49. 20-hydroxy-a-ecdysone

50. Ai3-44727

51. Schembl22086

52. Mls001164644

53. Mls002207226

54. Bio-101 [who-dd]

55. Dtxsid5040388

56. Gtpl11987

57. 20-hydroxyecdysone [mi]

58. Bio-101

59. Hms2230l09

60. Hy-n6979

61. 2-beta,3-beta,14,20,22,25-hexahydroxy-5-beta-cholet-7-en-6-one

62. 20-hydroxy-.alpha.-ecdysone

63. 20-hydroxyecdysone [who-dd]

64. Bdbm50326777

65. Lmst01010209

66. S2417

67. Akos004120029

68. Zinc238809241

69. Ccg-269554

70. Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22r)-

71. Ac-19603

72. Ac-34796

73. Cs-0007134

74. N1350

75. 20-hydroxyecdysone, >=93% (hplc), Powder

76. 289e747

77. A829299

78. Q423338

79. Q-201054

80. (2beta,3beta,5beta)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one

81. 2-beta,3-beta,14,20,22,25-hexahydroxy-5-beta-cholet-7-en-6- One

82. (22r)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one

83. (2alpha,3alpha,5alpha,22r)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one

84. 5-beta-cholest-7-en-6-one, 2-beta,3-beta,14,20,22,25-hexahydroxy-, (22r)-

85. Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2-beta,3-beta,5-beta,22r)-

86. (2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-17-((2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6h-cyclopenta[a]phenanthren-6-one

87. (2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1r,2r)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

88. 2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-6-one

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₄O₇
Molecular Weight	480.6 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	480.30870374 g/mol
Monoisotopic Mass	480.30870374 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	869
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1