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    Hyperforin DCHA

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 238074-03-8, Hyperforin-dcha, Hyperforin . dcha, Hyperforin dcha, N-cyclohexylcyclohexanamine;(1r,5r,7s,8r)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione, Hyperforin (dicyclohexylammonium salt)
    Molecular Formula
    C47H75NO4
    Molecular Weight
    718.1  g/mol
    InChI Key
    KJVNMVCMFQAPDM-DNSWOBEMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-cyclohexylcyclohexanamine;(1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
    2.1.2 InChI
    InChI=1S/C35H52O4.C12H23N/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3;11-13H,1-10H2/t27-,33+,34+,35-;/m0./s1
    2.1.3 InChI Key
    KJVNMVCMFQAPDM-DNSWOBEMSA-N
    2.1.4 Canonical SMILES
    CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C.C1CCC(CC1)NC2CCCCC2
    2.1.5 Isomeric SMILES
    CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C.C1CCC(CC1)NC2CCCCC2
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Dcha-hf Cpd

    2. Hyperforin Dicyclohexylammonium

    2.2.2 Depositor-Supplied Synonyms

    1. 238074-03-8

    2. Hyperforin-dcha

    3. Hyperforin . Dcha

    4. Hyperforin Dcha

    5. N-cyclohexylcyclohexanamine;(1r,5r,7s,8r)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

    6. Hyperforin (dicyclohexylammonium Salt)

    7. Hyperforin (dicyclohexylammonium) Salt

    8. Chembl397036

    9. Schembl7622838

    10. Dtxsid30677360

    11. Mfcd04000098

    12. Akos025294968

    13. Hy-116330a

    14. Hyperforin / Adhyperforin, Hplc Grade

    15. Cs-0110266

    16. J-015220

    17. Hyperforin (dicyclohexylammonium) Salt, Analytical Standard

    18. (1r,5r,7s,8r)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-en-1-yl)-8-(4-methylpent-3-en-1-yl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione--n-cyclohexylcyclohexanamine (1/1)

    2.3 Create Date
    2010-10-26
    3 Chemical and Physical Properties
    Molecular Weight 718.1 g/mol
    Molecular Formula C47H75NO4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count13
    Exact Mass717.56960987 g/mol
    Monoisotopic Mass717.56960987 g/mol
    Topological Polar Surface Area83.5 Ų
    Heavy Atom Count52
    Formal Charge0
    Complexity1260
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2