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    Beta-Elemonic Acid

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Beta-elemonic acid, Chembl566929, 28282-25-9, Ss-elemonsaure, Chebi:172025, Bdbm50303448
    Molecular Formula
    C30H46O3
    Molecular Weight
    454.7  g/mol
    InChI Key
    XLPAINGDLCDYQV-DXXDIINSSA-N
    (2S)-2-[(1R,3aS,5aS,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,4H,5H,5aH,8H,9H,10H,11H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid is a natural product found in Boswellia papyrifera with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-6-methyl-2-[(5S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
    2.1.2 InChI
    InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21+,24+,28+,29-,30+/m0/s1
    2.1.3 InChI Key
    XLPAINGDLCDYQV-DXXDIINSSA-N
    2.1.4 Canonical SMILES
    CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
    2.1.5 Isomeric SMILES
    CC(=CCC[C@@H]([C@H]1CC[C@]2([C@]1(CCC3=C2CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Beta-elemonic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. Beta-elemonic Acid

    2. Chembl566929

    3. 28282-25-9

    4. Ss-elemonsaure

    5. Chebi:172025

    6. Bdbm50303448

    7. Zinc45245146

    8. Akos037514927

    9. Ac-34440

    2.3 Create Date
    2008-02-29
    3 Chemical and Physical Properties
    Molecular Weight 454.7 g/mol
    Molecular Formula C30H46O3
    XLogP37.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass454.34469533 g/mol
    Monoisotopic Mass454.34469533 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity904
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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