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    Aramchol

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    $ API Ref.Price (USD/KG) : 3,987Xls

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    2D Structure
    Also known as: 246529-22-6, C20-fabac, Arachidyl amido cholanoic acid, Qe1q24m65y, (4r)-4-[(3s,5s,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-3-(icosanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid, R20-fbac
    Molecular Formula
    C44H79NO5
    Molecular Weight
    702.1  g/mol
    InChI Key
    SHKXZIQNFMOPBS-OOMQYRRCSA-N
    FDA UNII
    QE1Q24M65Y
    Aramchol has been used in trials studying the treatment of HIV, Gallstones, Fatty Liver, Metabolic Syndrome, and Nonalcoholic Steatohepatitis, among others.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(icosanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    2.1.2 InChI
    InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-/m1/s1
    2.1.3 InChI Key
    SHKXZIQNFMOPBS-OOMQYRRCSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C
    2.1.5 Isomeric SMILES
    CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    QE1Q24M65Y
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (3beta,5beta,7alpha,12alpha)-7,12-dihydroxy-3-(icosanoylamino)cholan-24-oic Acid

    2. Arachidyl Amido Cholanoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 246529-22-6

    2. C20-fabac

    3. Arachidyl Amido Cholanoic Acid

    4. Qe1q24m65y

    5. (4r)-4-[(3s,5s,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-3-(icosanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic Acid

    6. R20-fbac

    7. (r)-4-((3s,5s,7r,8r,9s,10s,12s,13r,14s,17r)-7,12-dihydroxy-3-icosanamido-10,13-dimethylhexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic Acid

    8. Arachidyl

    9. Unii-qe1q24m65y

    10. Amido Cholanoic Acid,

    11. Icomidocholic Acid

    12. Schembl548961

    13. Chembl4297262

    14. Icomidocholic Acid [inn]

    15. Dtxsid90179395

    16. Ex-a4308

    17. Wja52922

    18. Db11860

    19. Ac-30875

    20. Hy-19796

    21. Cs-0016645

    22. Arachidyl Amido Cholanoic Acid [who-dd]

    23. A903776

    24. Q27287206

    25. 3beta-arachidylamido-7alpha,12alpha-dihydroxy-5beta-cholan-24-oic Acid

    26. (3.beta.)-arachidylamido-7.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oic Acid

    27. (3beta,5beta,7alpha,12alpha)-7,12-dihydroxy-3-(icosanoylamino)cholan-24-oic Acid

    28. Cholan-24-oic Acid, 7,12-dihydroxy-3-((1-oxoeicosyl)amino)-, (3.beta.,5.beta.,7.alpha.,12.alpha.)-

    2.4 Create Date
    2007-12-04
    3 Chemical and Physical Properties
    Molecular Weight 702.1 g/mol
    Molecular Formula C44H79NO5
    XLogP313.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count23
    Exact Mass701.59582462 g/mol
    Monoisotopic Mass701.59582462 g/mol
    Topological Polar Surface Area107 Ų
    Heavy Atom Count50
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1