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    3-O-Acetyl-11-Keto-Beta-Boswellic Acid

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Akba, 67416-61-9, 3-o-acetyl-11-keto-beta-boswellic acid, Acetyl-11-keto-beta-boswellic acid, Acetyl-11-keto-b-boswellic acid, Acetyl-11-keto-beta-boswellic acid, boswellia serrata
    Molecular Formula
    C32H48O5
    Molecular Weight
    512.7  g/mol
    InChI Key
    HMMGKOVEOFBCAU-BCDBGHSCSA-N
    FDA UNII
    BS16QT99Q1
    (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-(acetyloxy)-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 is a natural product found in Boswellia papyrifera, Boswellia sacra, and Boswellia serrata 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,11R,12S,12aR,14aR,14bS)-3-acetyloxy-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/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
    2.1.3 InChI Key
    HMMGKOVEOFBCAU-BCDBGHSCSA-N
    2.1.4 Canonical SMILES
    CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C
    2.1.5 Isomeric SMILES
    C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    BS16QT99Q1
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-o-acetyl-11-keto-boswellic Acid

    2. Acetyl-11-keto-beta-boswellic Acid

    3. Acetyl-11-keto-boswellic Acid

    4. Acetyl-11-ketoboswellic Acid

    5. Ackba

    6. Akba Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. Akba

    2. 67416-61-9

    3. 3-o-acetyl-11-keto-beta-boswellic Acid

    4. Acetyl-11-keto-beta-boswellic Acid

    5. Acetyl-11-keto-b-boswellic Acid

    6. Acetyl-11-keto-beta-boswellic Acid, Boswellia Serrata

    7. Bs16qt99q1

    8. Chembl237111

    9. (3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14bs)-3-acetyloxy-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

    10. Akba Cpd

    11. Acetyl-11-keto--boswellic Acid

    12. Acetyl-11-ketoboswellic Acid

    13. (3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14bs)-3-acetoxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic Acid

    14. Unii-bs16qt99q1

    15. 3-acetyl-11-keto-

    16. A-boswellic Acid

    17. 3-acetyl-11-keto-.beta.-boswellic Acid

    18. 3alpha-acetoxy-11-keto-beta-boswellic Acid

    19. Mfcd03788777

    20. Curator_000001

    21. Beta-boswellic Acid,3-acetyl,11-keto

    22. Schembl23610472

    23. Chebi:166842

    24. Dtxsid601303401

    25. Hy-n0892

    26. Acetyl-11-keto-bet.-boswellic Acid

    27. 3-acetyl-11-keto-ss-boswellic Acid

    28. Bdbm50241262

    29. S9024

    30. Zinc14089767

    31. 11-keto-bet.-boswellic Acid Acetate

    32. 3-o-acetyl-11-keto-b-boswellic Acid

    33. Akos026670207

    34. Ccg-269792

    35. Cs-3736

    36. 3a-acetyl-11-keto-bet.-boswellic Acid

    37. 3-o-acetyl-11-keto-bet.-boswellic Acid

    38. Ac-34814

    39. 3a-acetoxy-11-oxo-12-ursen-24-oic Acid

    40. Acetyl-11-oxo-.beta.-boswellic Acid

    41. Acetyl-11-keto-.beta.-boswellic Acid

    42. 11-keto-.beta.-boswellic Acid Acetate

    43. 3-o-acetyl-11-keto-.beta.-boswellic Acid

    44. 416a619

    45. Q27274850

    46. 3-acetyl-11-keto-beta-boswellic Acid [usp-rs]

    47. 3.alpha.-acetoxy-11-oxo-12-ursen-24-oic Acid

    48. 3.alpha.-acetyl-11-keto-.beta.-boswellic Acid

    49. Acetyl-11-keto- Beta -boswellic Acid, Boswellia Serrata

    50. (3a,4bet.)-3-(acetyloxy)-11-oxo Urs-12-en-23-oic Acid

    51. 3-o-acetyl-11-keto-beta-boswellic Acid, Analytical Standard

    52. (3.alpha.,4.beta.)-3-(acetyloxy)-11-oxours-12-en-23-oic Acid

    53. 3-o-acetyl-11-keto-

    54. A-boswellic Acid; Acetyl-11-keto-

    55. A-boswellic Acid

    56. 3-acetyl-11-keto-.beta.-boswellic Acid (constituent Of Boswellia Serrata) [dsc]

    57. 3-acetyl-11-keto-beta-boswellic Acid, United States Pharmacopeia (usp) Reference Standard

    58. Urs-12-en-23-oic Acid, 3-(acetyloxy)-11-oxo-, (3.alpha.,4.beta.)-

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 512.7 g/mol
    Molecular Formula C32H48O5
    XLogP37.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass512.35017463 g/mol
    Monoisotopic Mass512.35017463 g/mol
    Topological Polar Surface Area80.7 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity1060
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1