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    Alpha-Boswellic Acid

    ACTIVE PHARMA INGREDIENTS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    $ API Ref.Price (USD/KG) : 19,450Xls

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    2D Structure
    Also known as: 471-66-9, Chembl395428, (4r)-3alpha-hydroxyolean-12-en-24-oic acid, A-boswellic acid, Boswellic acid, alpha, 3alpha-hydroxy-12-oleanen-24-oic acid
    Molecular Formula
    C30H48O3
    Molecular Weight
    456.7  g/mol
    InChI Key
    BZXULBWGROURAF-IKNLXHIFSA-N
    (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is a natural product found in Cyclocarya paliurus, Boswellia sacra, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1
    2.1.3 InChI Key
    BZXULBWGROURAF-IKNLXHIFSA-N
    2.1.4 Canonical SMILES
    CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C)C
    2.1.5 Isomeric SMILES
    C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. (3r,4r,4ar,6ar,6bs,8ar,12ar,14ar,14br)-3-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. 471-66-9

    2. Chembl395428

    3. (4r)-3alpha-hydroxyolean-12-en-24-oic Acid

    4. A-boswellic Acid

    5. Boswellic Acid, Alpha

    6. 3alpha-hydroxy-12-oleanen-24-oic Acid

    7. Schembl4379676

    8. Alpha-boswellic Acid, Hplc Grade

    9. Hy-n0611

    10. Bdbm50237598

    11. Mfcd03788779

    12. S5391

    13. Zinc15657693

    14. Akos032962053

    15. Ccg-269302

    16. Cs-3735

    17. Lmpr0106150027

    18. Alpha-boswellic Acid, Analytical Standard

    19. Ac-34683

    20. Q63392254

    2.3 Create Date
    2006-01-25
    3 Chemical and Physical Properties
    Molecular Weight 456.7 g/mol
    Molecular Formula C30H48O3
    XLogP38.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass456.36034539 g/mol
    Monoisotopic Mass456.36034539 g/mol
    Topological Polar Surface Area57.5 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity889
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1