CAS 434-16-2

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Also known as: 434-16-2, Provitamin d3, Dehydrocholesterol, 7,8-didehydrocholesterol, Cholesta-5,7-dien-3beta-ol, 7-dhc

Molecular Formula

C₂₇H₄₄O

Molecular Weight

384.6 g/mol

InChI Key

UCTLRSWJYQTBFZ-DDPQNLDTSA-N

FDA UNII

BK1IU07GKF

7-dehydrocholesterol is a natural product found in Festuca hieronymi, Festuca argentina, and other organisms with data available.

1 2D Structure

CAS 434-16-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1

2.1.3 InChI Key

UCTLRSWJYQTBFZ-DDPQNLDTSA-N

2.1.4 Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C

2.1.5 Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

2.2 Other Identifiers

2.2.1 UNII

BK1IU07GKF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7,8-didehydrocholesterol

2. 7-dehydrocholesterol, (3alpha)-isomer

3. 7-dehydrocholesterol, (3beta,10alpha)-isomer

4. 7-dehydrocholesterol, (3beta,9beta)-isomer

5. 7-dehydrocholesterol, (3beta,9beta,10alpha)-isomer

6. 7-dhc

7. Cholesta-5,7-dien-3 Beta-ol

8. Provitamin D(3)

2.3.2 Depositor-Supplied Synonyms

1. 434-16-2

2. Provitamin D3

3. Dehydrocholesterol

4. 7,8-didehydrocholesterol

5. Cholesta-5,7-dien-3beta-ol

6. 7-dhc

7. (-)-7-dehydrocholesterol

8. Dehydrocholesterin

9. (3beta)-cholesta-5,7-dien-3-ol

10. 7-dehydrocholesterin

11. Delta7-cholesterol

12. Cholesta-5,7-dien-3-ol

13. 5,7-cholestadien-3-beta-ol

14. Delta5,7-cholesterol

15. (3beta)-7-dehydro Cholesterol

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

17. Nsc 18159

18. 5,7-cholestandien-3beta-ol

19. 7-dehydro-cholesterol

20. Cholesta-5,7-dien-3-ol, (3b)-

21. Bk1iu07gkf

22. Cholesterol, 7-dehydro-

23. Cholesta-5,7-dien-3-beta-ol

24. Chebi:17759

25. (3s,9s,10r,13r,14r,17r)-10,13-dimethyl-17-((r)-6-methylheptan-2-yl)-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

26. Cholesta-5,7-dien-3.beta.-ol

27. Cholesta-5,7-dien-3beta-ol (7,8-didehydrocholesterol; Provitamin D3)

28. Cholesta-5,7-dien-3-ol, (3.beta.)-

29. Provitamin D(sub 3)

30. Caswell No. 902e

31. Cholesta-5,7-dien-3-ol #

32. Unii-bk1iu07gkf

33. Delta(sup 7)-cholesterol

34. Dehydrocholesterin [german]

35. 5,7-cholestadien-3-.beta.-ol

36. 5,7-cholestadien-3beta-ol

37. Delta(sup 5,7)-cholesterol

38. Cholesta-5,7-dien-3 Beta-ol

39. Nsc-18159

40. Provitamin-d3

41. .delta.5,7-cholestadien-3.beta.-ol

42. Einecs 207-100-5

43. Mfcd00003624

44. Epa Pesticide Chemical Code 208700

45. 7,8-dehydro-cholesterol

46. 7dhc

47. (3-beta)-cholesta-5,7-dien-3-ol

48. 5,7-cholestandien-3-ol

49. Ec 207-100-5

50. Cholesta-5,7-dien-3b-ol

51. Schembl3447

52. 5,7-cholestadien-3-bet-ol

53. Chembl1797131

54. Cholesta-5,7-dien-3 Beta -ol

55. Delta5,7-cholestadien-3beta-ol

56. Dtxsid20861933

57. (3b)-cholesta-5,7-dien-3-ol

58. 3-bet.-hydroxy-5,7-cholestadiene

59. 7-dehydrocholesterol [inci]

60. Zinc3860325

61. Lmst01010069

62. S5386

63. 7-dehydrocholesterol (provitamin D3)

64. 5,7-cholestadien-3beta-ol Monohydrate

65. Ccg-268465

66. Cholesta-5,7-dien-3-ol, (3beta)-

67. Cholesta-5,7-dien-3-ol, (3-beta)-

68. As-59257

69. 7-dehydrocholesterol, >=95.0% (hplc)

70. Hy-113279

71. Cs-0059496

72. (3.beta.)-7-dehydrocholesterol [mi]

73. C01164

74. F20429

75. Cholecalciferol Impurity B [ep Impurity]

76. Cholecalciferol Impurity C [ep Impurity]

77. Q139350

78. W-106230

79. 9.beta.,10.alpha.-cholesta-5,7-dien-3.beta.-ol

80. 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

81. 17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₄O
Molecular Weight	384.6 g/mol
XLogP3	8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	384.339216023 g/mol
Monoisotopic Mass	384.339216023 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	643
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Provitamins

Precursor forms of vitamins. (See all compounds classified as Provitamins.)

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