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Suanfarma Suanfarma

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

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    Berberine Ursodeoxycholate

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    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: Vm8kq3w8gm, 1868138-66-2, Unii-vm8kq3w8gm, Hy-147246, Cs-0541976
    Molecular Formula
    C44H57NO8
    Molecular Weight
    727.9  g/mol
    InChI Key
    FHZVFXJRSFLYDY-FUXQPCDDSA-M
    FDA UNII
    VM8KQ3W8GM
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
    2.1.2 InChI
    InChI=1S/C24H40O4.C20H18NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);3-4,7-10H,5-6,11H2,1-2H3/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-;/m1./s1
    2.1.3 InChI Key
    FHZVFXJRSFLYDY-FUXQPCDDSA-M
    2.1.4 Canonical SMILES
    CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
    2.2 Other Identifiers
    2.2.1 UNII
    VM8KQ3W8GM
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Vm8kq3w8gm

    2. 1868138-66-2

    3. Unii-vm8kq3w8gm

    4. Hy-147246

    5. Cs-0541976

    2.4 Create Date
    2019-03-24
    3 Chemical and Physical Properties
    Molecular Weight 727.9 g/mol
    Molecular Formula C44H57NO8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count5
    Exact Mass727.40841778 g/mol
    Monoisotopic Mass727.40841778 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1090
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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