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    Technical details about Tox21_300302, learn more about the structure, uses, toxicity, action, side effects and more

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    Tox21_300302

    APIs // Active Pharmaceutical Ingredients

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    ANALYTICAL SOLUTION(s)

    DIGITAL CONTENT

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. 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

    2D Structure

    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 Weight 972.8 g/mol
    Molecular Formula C36H60O30
    XLogP3-12.9
    Hydrogen Bond Donor Count18
    Hydrogen Bond Acceptor Count30
    Rotatable Bond Count6
    Exact Mass972.31694049 g/mol
    Monoisotopic Mass972.31694049 g/mol
    Topological Polar Surface Area475 Ų
    Heavy Atom Count66
    Formal Charge0
    Complexity1250
    Isotope Atom Count0
    Defined Atom Stereocenter Count30
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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