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    3-Acetyl-Alpha-Boswellic Acid

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Alpha-acetyl boswellic acid, 3-acetyl-alpha-boswellic acid
    Molecular Formula
    C32H50O4
    Molecular Weight
    498.7  g/mol
    InChI Key
    IAWGZKRQDHPFCZ-GKDVOMOCSA-N
    (3R,4R,6aR,6bS,8aR,12aS,14aR,14bR)-3-(acetyloxy)-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 Boswellia serrata with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4R,6aR,6bS,8aR,12aS,14aR,14bR)-3-acetyloxy-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/C32H50O4/c1-20(33)36-25-12-13-29(5)23-10-9-21-22-19-27(2,3)15-16-28(22,4)17-18-30(21,6)31(23,7)14-11-24(29)32(25,8)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24?,25-,28-,29-,30-,31-,32-/m1/s1
    2.1.3 InChI Key
    IAWGZKRQDHPFCZ-GKDVOMOCSA-N
    2.1.4 Canonical SMILES
    CC(=O)OC1CCC2(C(C1(C)C(=O)O)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C
    2.1.5 Isomeric SMILES
    CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC=C4[C@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(CCC2[C@@]1(C)C(=O)O)C)C)C)(C)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Alpha-acetyl Boswellic Acid

    2. 3-acetyl-alpha-boswellic Acid

    2.3 Create Date
    2016-02-10
    3 Chemical and Physical Properties
    Molecular Weight 498.7 g/mol
    Molecular Formula C32H50O4
    XLogP38.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass498.37091007 g/mol
    Monoisotopic Mass498.37091007 g/mol
    Topological Polar Surface Area63.6 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity996
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1