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    Gambogic Acid

    PharmaCompass
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    2D Structure
    Also known as: Gambogic acid, Guttic acid, 2752-65-0, .beta.-guttiferin, Nsc693702, .beta.-guttilactone
    Molecular Formula
    C38H44O8
    Molecular Weight
    628.7  g/mol
    InChI Key
    GEZHEQNLKAOMCA-GGBYEPGGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (Z)-4-[(2R,8R,17R,19S)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
    2.1.2 InChI
    InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36+,37+,38-/m0/s1
    2.1.3 InChI Key
    GEZHEQNLKAOMCA-GGBYEPGGSA-N
    2.1.4 Canonical SMILES
    CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C
    2.1.5 Isomeric SMILES
    CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@]45C6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Gamboge Acid

    2. Gambogic Acid

    3. Gambogoic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. Gambogic Acid

    2. Guttic Acid

    3. 2752-65-0

    4. .beta.-guttiferin

    5. Nsc693702

    6. .beta.-guttilactone

    7. Akos032948329

    8. (z)-4-[(2r,8r,17r,19s)-12-hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic Acid

    9. (z)-4-[hydroxy-trimethyl-(3-methylbut-2-enyl)-(4-methylpent-3-enyl)-dioxo-[?]yl]-2-methyl-but-2-enoic Acid

    10. 2-butenoic Acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-11-(4-methyl-3-pentenyl)-7,15-dioxo-1,5-methano-1h,3h,11h-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, (2z)-

    2.3 Create Date
    2007-06-11
    3 Chemical and Physical Properties
    Molecular Weight 628.7 g/mol
    Molecular Formula C38H44O8
    XLogP37.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass628.30361836 g/mol
    Monoisotopic Mass628.30361836 g/mol
    Topological Polar Surface Area119 Ų
    Heavy Atom Count46
    Formal Charge0
    Complexity1490
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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