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Chemistry

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Also known as: Betadex, Cycloheptaamylose, Cyclomaltoheptaose, Cycloheptaglucan, 7585-39-9, Kleptose

Molecular Formula

C₄₂H₇₀O₃₅

Molecular Weight

1135.0 g/mol

InChI Key

WHGYBXFWUBPSRW-FOUAGVGXSA-N

FDA UNII

JV039JZZ3A

-cyclodextrin is a natural product found in Romanoa with data available.

1 2D Structure

Beta-Cyclodextrin API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol

2.1.2 InChI

InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1

2.1.3 InChI Key

WHGYBXFWUBPSRW-FOUAGVGXSA-N

2.1.4 Canonical SMILES

C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O

2.1.5 Isomeric SMILES

C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

JV039JZZ3A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Betadex

2. Cyclo-epta-amylose

3. Cycloheptaamylose

4. Cyclomaltoheptaose

2.3.2 Depositor-Supplied Synonyms

1. Betadex

2. Cycloheptaamylose

3. Cyclomaltoheptaose

4. Cycloheptaglucan

5. 7585-39-9

6. Kleptose

7. Cycloheptaglucosan

8. B-cyclodextrin

9. Beta-cycloamylose

10. Cycloheptapentylose

11. .beta.-cyclodextrin

12. Cyclodextrin B

13. Kleptose B

14. Rhodocap N

15. Ringdex B

16. Ringdex Bl

17. Beta-cd

18. Betacd

19. Oristar Bcd

20. Ringdex-b

21. Beta-cyclodextrine

22. Maltodecaose Dp10

23. Cyclodextrin, Beta-

24. Beta-schardinger Dextrin

25. Cavamax W7

26. Jv039jzz3a

27. Caraway

28. Schardinger Beta-dextrin

29. Beta-cyclodextrin, Homopolymer

30. Ins No.459

31. Chebi:495055

32. Ins-459

33. Nsc-269471

34. Nsc-314334

35. Ncgc00090771-01

36. E459

37. Dsstox_cid_358

38. E-459

39. Dsstox_rid_75536

40. Dsstox_gsid_20358

41. 37331-89-8

42. 79647-56-6

43. Bcd

44. Beta -cyclodextrin

45. Beta-cyclodextrins

46. Cas-7585-39-9

47. Dextrin, Beta-cyclo

48. Unii-jv039jzz3a

49. Ccris 651

50. Ss-cyclodextrin

51. Betadex [usan:inn:ban:nf]

52. 1dmb

53. 2zyn

54. Beta-cyclo-dextrin

55. Einecs 231-493-2

56. Mfcd00078139

57. Betadex (nf/inn)

58. Nsc 314334

59. Schardinger A-dextrin

60. 2y4s

61. 3ck8

62. 3m3r

63. Ai3-29233

64. Betadex [inn]

65. Betadex [ii]

66. Betadex [mart.]

67. Betadex [who-dd]

68. Bdbm11

69. Ec 231-493-2

70. Beta-cyclodextrin, >=97%

71. Schembl24215

72. Betadex [ep Monograph]

73. Chembl415690

74. Beta-cyclodextrin [fcc]

75. Dtxsid1020358

76. .beta.-cyclodextrin [mi]

77. Beta Cyclodextrin [usp-rs]

78. .beta.-cyclodextrin [fhfi]

79. Heptakis(hydroxymethyl)[?]tetradecol

80. Tox21_111017

81. Tox21_201006

82. Akos015900444

83. Tox21_111017_1

84. Db03995

85. Nsc 269471

86. Alfadex Impurity A [ep Impurity]

87. Ncgc00090771-02

88. Ncgc00090771-03

89. Ncgc00090771-04

90. Ncgc00258559-01

91. Hy-107201

92. Cs-0027620

93. C-9120

94. D02401

95. Q27077120

96. Betadex, European Pharmacopoeia (ep) Reference Standard

97. D047392000

98. Cycloheptakis-(1->4)-(.alpha.-d-glucopyranosyl)

99. Beta-cyclodextrin, Produced By Wacker Chemie Ag, Burghausen, Germany

100. Beta Cyclodextrin, United States Pharmacopeia (usp) Reference Standard

101. Beta-cyclodextrin, Powder, Bioreagent, Suitable For Cell Culture, >=97%

102. Beta-cyclodextrin, Pharmaceutical Secondary Standard; Certified Reference Material

103. Beta-cyclodextrin, Produced By Wacker Chemie Ag, Burghausen, Germany, >=95.0% (hplc)

104. Beta-cyclodextrin, Produced By Wacker Chemie Ag, Burghausen, Germany, Life Science, >=98.0% (hplc)

105. Wurcs=2.0/1,7,7/[a2122h-1a_1-5]/1-1-1-1-1-1-1/a1-g4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1_f4-g1

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₇₀O₃₅
Molecular Weight	1135.0 g/mol
XLogP3	-15
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	7
Exact Mass	1134.3697639 g/mol
Monoisotopic Mass	1134.3697639 g/mol
Topological Polar Surface Area	554 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	1480
Isotope Atom Count	0
Defined Atom Stereocenter Count	35
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

Food Additives

Substances used in the processing or storage of foods or animal feed including ANTIOXIDANTS; FOOD PRESERVATIVES; FOOD COLORING AGENTS; FLAVORING AGENTS; ANTI-INFECTIVE AGENTS; EXCIPIENTS and other similarly used substances. Many of the same substances are used as PHARMACEUTIC AIDS. (See all compounds classified as Food Additives.)

Sequestering Agents

Compounds that bind to and reduce the biological availability of a chemical or pharmaceutical agent. (See all compounds classified as Sequestering Agents.)

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API Reference Price

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