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    Chemistry

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    Also known as: 11-keto-beta-boswellic acid, 17019-92-0, 11-oxo-.beta.-boswellic acid, 11-keto-.beta.-boswellic acid, Beta-boswellic acid,11-keto, 3.alpha.-hydroxy-11-oxours-12-en-24-oic acid
    Molecular Formula
    C30H46O4
    Molecular Weight
    470.7  g/mol
    InChI Key
    YIMHGPSYDOGBPI-IQQSWPBXSA-N
    11-Keto-Beta-Boswellic Acid
    1 2D Structure

    11-Keto-Beta-Boswellic Acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21?,22-,23?,24?,26-,27+,28-,29-,30-/m1/s1
    2.1.3 InChI Key
    YIMHGPSYDOGBPI-IQQSWPBXSA-N
    2.1.4 Canonical SMILES
    CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C
    2.1.5 Isomeric SMILES
    C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C2[C@H]1C)C)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 11-keto-beta-boswellic Acid

    2. 11-keto-boswellic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. 11-keto-beta-boswellic Acid

    2. 17019-92-0

    3. 11-oxo-.beta.-boswellic Acid

    4. 11-keto-.beta.-boswellic Acid

    5. Beta-boswellic Acid,11-keto

    6. 3.alpha.-hydroxy-11-oxours-12-en-24-oic Acid

    7. 11-keto? Boswellic Acid

    8. 11-keto -boswellic Acid

    9. Schembl12786613

    10. Chebi:168160

    11. Mfcd06656312

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

    13. Ac-35149

    14. 3-hydroxy-11-oxo-12-ursen-24-oic Acid

    15. 019k920

    16. A1-06835

    2.3 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 470.7 g/mol
    Molecular Formula C30H46O4
    XLogP37.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass470.33960994 g/mol
    Monoisotopic Mass470.33960994 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity954
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count3
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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