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    Calcium Fructoborate

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 89Xls

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    2D Structure
    Also known as: 7ew2ez38ls, Calcium fructoborate [who-dd], Q25104426, Borate(1-), bis(.beta.-d-fructofuranosato(2-)-.kappa.o2,.kappa.o3)-, calcium (2:1), (t-4)-, Calcium;(1s,1's,5r,5'r,7r,7'r,8s,8's)-5,5',7,7'-tetrakis(hydroxymethyl)-3,3'-spirobi[2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane]-8,8'-diol
    Molecular Formula
    C24H40B2CaO24
    Molecular Weight
    774.3  g/mol
    InChI Key
    HRSMKOBEJUELDV-XBNRZDKMSA-N
    FDA UNII
    7EW2EZ38LS
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;(1S,1'S,5R,5'R,7R,7'R,8S,8'S)-5,5',7,7'-tetrakis(hydroxymethyl)-3,3'-spirobi[2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane]-8,8'-diol
    2.1.2 InChI
    InChI=1S/2C12H20BO12.Ca/c2*14-1-5-7(18)9-11(3-16,20-5)24-13(22-9)23-10-8(19)6(2-15)21-12(10,4-17)25-13;/h2*5-10,14-19H,1-4H2;/q2*-1;+2/t2*5-,6-,7-,8-,9+,10+,11+,12+,13?;/m11./s1
    2.1.3 InChI Key
    HRSMKOBEJUELDV-XBNRZDKMSA-N
    2.1.4 Canonical SMILES
    [B-]12(OC3C(C(OC3(O1)CO)CO)O)OC4C(C(OC4(O2)CO)CO)O.[B-]12(OC3C(C(OC3(O1)CO)CO)O)OC4C(C(OC4(O2)CO)CO)O.[Ca+2]
    2.1.5 Isomeric SMILES
    [B-]12(O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O)O[C@H]4[C@@H]([C@H](O[C@]4(O2)CO)CO)O.[B-]12(O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O)O[C@H]4[C@@H]([C@H](O[C@]4(O2)CO)CO)O.[Ca+2]
    2.2 Other Identifiers
    2.2.1 UNII
    7EW2EZ38LS
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Fruitex-b

    2.3.2 Depositor-Supplied Synonyms

    1. 7ew2ez38ls

    2. Calcium Fructoborate [who-dd]

    3. Q25104426

    4. Borate(1-), Bis(.beta.-d-fructofuranosato(2-)-.kappa.o2,.kappa.o3)-, Calcium (2:1), (t-4)-

    5. Calcium;(1s,1's,5r,5'r,7r,7'r,8s,8's)-5,5',7,7'-tetrakis(hydroxymethyl)-3,3'-spirobi[2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane]-8,8'-diol

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 774.3 g/mol
    Molecular Formula C24H40B2CaO24
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count26
    Rotatable Bond Count8
    Exact Mass774.1721533 g/mol
    Monoisotopic Mass774.1721533 g/mol
    Topological Polar Surface Area354 Ų
    Heavy Atom Count51
    Formal Charge0
    Complexity490
    Isotope Atom Count0
    Defined Atom Stereocenter Count16
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3