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    Technical details about CAS 173094-60-5, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 173094-60-5

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    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

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    2D Structure
    1. Also known as: 173094-60-5, Octakis(6-deoxy-6-chloro)-gamma-cyclodextrin, Schembl15929781
    Molecular Formula
    C48H72Cl8O32
    Molecular Weight
    1444.7  g/mol
    InChI Key
    MTXQTQXMTUTSMG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5,10,15,20,25,30,35,40-octakis(chloromethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
    2.1.2 InChI
    InChI=1S/C48H72Cl8O32/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-48,57-72H,1-8H2
    2.1.3 InChI Key
    MTXQTQXMTUTSMG-UHFFFAOYSA-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(C(C8O)O)OC9C(OC(O2)C(C9O)O)CCl)CCl)CCl)CCl)CCl)CCl)CCl)O)O)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 173094-60-5

    2. Octakis(6-deoxy-6-chloro)-gamma-cyclodextrin

    3. Schembl15929781

    2.3 Create Date
    2014-07-31
    3 Chemical and Physical Properties
    Molecular Weight 1444.7 g/mol
    Molecular Formula C48H72Cl8O32
    XLogP3-7
    Hydrogen Bond Donor Count16
    Hydrogen Bond Acceptor Count32
    Rotatable Bond Count8
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area471
    Heavy Atom Count88
    Formal Charge0
    Complexity1750
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count40
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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