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    Chemistry

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    Also known as: 5968-70-7, 3-o-acetyl-beta-boswellic acid, Acetyl-beta-boswellic acid, 3-acetyl-beta-boswellicacid, Chembl236906, 5m3483eou5
    Molecular Formula
    C32H50O4
    Molecular Weight
    498.7  g/mol
    InChI Key
    YJBVHJIKNLBFDX-MQURJEHKSA-N
    FDA UNII
    5M3483EOU5
    Acetyl-Beta-Boswellic Acid
    3-acetyl--boswellic acid is a natural product found in Boswellia sacra and Boswellia serrata with data available.
    1 2D Structure

    Acetyl-Beta-Boswellic Acid

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
    2.1.3 InChI Key
    YJBVHJIKNLBFDX-MQURJEHKSA-N
    2.1.4 Canonical SMILES
    CC1CCC2(CCC3(C(=CCC4C3(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[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
    5M3483EOU5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-o-acetyl-beta-boswellic Acid

    2. Acetyl-beta-boswellic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 5968-70-7

    2. 3-o-acetyl-beta-boswellic Acid

    3. Acetyl-beta-boswellic Acid

    4. 3-acetyl-beta-boswellicacid

    5. Chembl236906

    6. 5m3483eou5

    7. (3r,4r,4ar,6ar,6bs,8ar,11r,12s,12ar,14ar,14br)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-4-carboxylic Acid

    8. .beta.-boswellic Acid Acetate

    9. A-beta-ba

    10. Unii-5m3483eou5

    11. Beta-boswellic Acid, 3-acetyl-

    12. Mfcd03788773

    13. Boswellia Serrata Hexane Extract In Methanol

    14. Acetyl Beta-boswellic Acid

    15. Beta-acetyl-boswellic Acid

    16. 3-acetyl-ss-boswellic Acid

    17. Schembl4931570

    18. Urs-12-en-24-oic Acid, 3.alpha.-hydroxy-, Acetate

    19. Dtxsid7057579

    20. 3-o-acetyl- Beta -boswellic Acid

    21. Hy-n2075

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

    23. Acetyl-.beta.-boswellic Acid

    24. Bdbm50019163

    25. Zinc14089751

    26. Akos037514497

    27. 3-acetyl-.beta.-boswellic Acid

    28. As-79651

    29. 3-acetyl-beta-boswellic Acid, Hplc Grade

    30. Cs-0018580

    31. (3alpha)-3-(acetyloxy)urs-12-en-24-oic Acid

    32. 3-o-acetyl-beta-boswellic Acid, Analytical Standard

    33. Q27262544

    34. 3-acetyl-.beta.-boswellic Acid (constituent Of Boswellia Serrata) [dsc]

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 498.7 g/mol
    Molecular Formula C32H50O4
    XLogP38.3
    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
    Complexity985
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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