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

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    Disodium Glycyrrhizinate

    ACTIVE PHARMA INGREDIENTS

    PRICE INFORMATION

    MARKET PLACE

    PharmaCompass
    $ API Ref.Price (USD/KG) : 189Xls

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    2D Structure
    Also known as:
    Molecular Formula
    C42H60Na2O16
    Molecular Weight
    866.9  g/mol
    InChI Key
    KPQJOKRSYYJJEL-VLQRKCJKSA-L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    disodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
    2.1.2 InChI
    InChI=1S/C42H62O16.2Na/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1
    2.1.3 InChI Key
    KPQJOKRSYYJJEL-VLQRKCJKSA-L
    2.1.4 Canonical SMILES
    CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+]
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O)O)O)C)(C)C(=O)O.[Na+].[Na+]
    2.2 Create Date
    2008-07-09
    3 Chemical and Physical Properties
    Molecular Weight 866.9 g/mol
    Molecular Formula C42H60Na2O16
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count5
    Exact Mass866.36767439 g/mol
    Monoisotopic Mass866.36767439 g/mol
    Topological Polar Surface Area273 Ų
    Heavy Atom Count60
    Formal Charge0
    Complexity1720
    Isotope Atom Count0
    Defined Atom Stereocenter Count19
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3