Tox21_300302

Synopsis, Chemistry

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Also known as: 10016-20-3, Alfadex, Cyclohexapentylose, Alpha-dextrin, Cyclomaltohexaose, Alpha-schardinger dextrin

Molecular Formula

C₃₆H₆₀O₃₀

Molecular Weight

972.8 g/mol

InChI Key

HFHDHCJBZVLPGP-RWMJIURBSA-N

FDA UNII

Z1LH97KTRM

1 2D Structure

Tox21_300302

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,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol

2.1.2 InChI

InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,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-/m1/s1

2.1.3 InChI Key

HFHDHCJBZVLPGP-RWMJIURBSA-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(O2)C(C7O)O)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](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

Z1LH97KTRM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cyclohexaamylose

2. Cyclomaltohexaose

2.3.2 Depositor-Supplied Synonyms

1. 10016-20-3

2. Alfadex

3. Cyclohexapentylose

4. Alpha-dextrin

5. Cyclomaltohexaose

6. Alpha-schardinger Dextrin

7. Cyclohexaamylose

8. Cyclomaltohexose

9. .alpha.-cyclodextrin

10. Alpha Cyclodextrin

11. Alpha-cycloamylose

12. A-cyclodextrin

13. Oristar Acd

14. Ringdex-a

15. Cavamax W6

16. Cavamax W 6 Food

17. Nsc 269470

18. Celdex A 100

19. Ins No.457

20. Z1lh97ktrm

21. Alpha-cyclodextrin (cyclohexa-amylose)

22. Dexy Pearl .alpha.-100

23. Nsc-269470

24. Ins-457

25. Cyclohexaamylose Carbonate

26. Chebi:40585

27. Ncgc00090767-02

28. E-457

29. Mfcd00078207

30. Dsstox_cid_10698

31. Dsstox_rid_78856

32. Dsstox_gsid_30698

33. Alfadex [inn]

34. Dextrin, Alpha-cyclo

35. Alfadexum

36. Alfadexum [inn-latin]

37. Acx

38. Cas-10016-20-3

39. Einecs 233-007-4

40. Unii-z1lh97ktrm

41. Alfadex [inn:ban:nf]

42. Nsc269470

43. 2zym

44. 3zst

45. 4fem

46. Alpha -cyclodextrin

47. Isoquinoliniumchloride

48. Alfadex (inn/nf)

49. 3ck7

50. Alfadex [ii]

51. Alfadex [mart.]

52. Alfadex [who-dd]

53. Ec 233-007-4

54. Schembl24981

55. Alpha-cyclodextrin, >=98%

56. Mls001074882

57. Alfadex [ep Monograph]

58. Alpha-cyclodextrin [fcc]

59. Chembl1230813

60. Dtxsid7030698

61. Hexakis(hydroxymethyl)[?]dodecol

62. Hms2232k21

63. .alpha.-cyclodextrin [mi]

64. Alpha Cyclodextrin [usp-rs]

65. Hy-b1513

66. Tox21_111015

67. Tox21_201252

68. Tox21_300302

69. Akos015900446

70. Zinc242498445

71. Db01909

72. Ncgc00090767-01

73. Ncgc00090767-03

74. Ncgc00090767-04

75. Ncgc00253988-01

76. Ncgc00258804-01

77. As-10392

78. Bp-31069

79. Smr000568406

80. Cs-0013302

81. Alpha-cyclodextrin, Purum, >=98.0% (hplc)

82. C-9100

83. D08846

84. I11498

85. A897566

86. Q27104460

87. Alfadex, European Pharmacopoeia (ep) Reference Standard

88. Alpha Cyclodextrin, United States Pharmacopeia (usp) Reference Standard

89. Alpha-cyclodextrin, Powder, Bioreagent, Suitable For Cell Culture, >=98%

90. Alpha-cyclodextrin, Produced By Wacker Chemie Ag, Burghausen, Germany, >=99.0% (hplc)

91. Alpha-cyclodextrin, Fg, Produced By Wacker Chemie Ag, Burghausen, Germany, Food, >=98% (on Dry Substance)

92. Alpha-cyclodextrin, Produced By Wacker Chemie Ag, Burghausen, Germany, Life Science, 98.0-101.0% Cyclodextrin Basis (hplc)

93. Anti-configured Tubular 2-((2-ethoxy-13,113,513-tris(2-ethoxy-2-oxoethoxy)-8-hydroxy-116h,516h-3,7-diaza-1(4,12)-8,16-methanodinaphtho[2,1-d:1',2'-g][1,3]dioxocina-5(4,12)-dinaphtho[2,1-d:1',2'-g][1,3]dioxocinacyclooctaphane-2,7-dien-53-yl)oxy)acetic Acid

94. Wurcs=2.0/1,6,6/[a2122h-1a_1-5]/1-1-1-1-1-1/a1-f4_a4-b1_b4-c1_c4-d1_d4-e1_e4-f1

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₆₀O₃₀
Molecular Weight	972.8 g/mol
XLogP3	-12.9
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	6
Exact Mass	972.31694049 g/mol
Monoisotopic Mass	972.31694049 g/mol
Topological Polar Surface Area	475 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1250
Isotope Atom Count	0
Defined Atom Stereocenter Count	30
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1