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    2D Structure
    Also known as: Chembl2380780, Bdbm50433429
    Molecular Formula
    C22H28O8
    Molecular Weight
    420.5  g/mol
    InChI Key
    UELPQYXGRIZTHA-XSEBJXQCSA-N
    (1R,2R,4S,6R,8S,9Z,11R)-4-[(acetyloxy)methyl]-8-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0,]tetradec-9-en-2-yl (2Z)-2-methylbut-2-enoate is a natural product found in Tithonia rotundifolia and Aldama robusta with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1R,2R,4S,6R,8S,9Z,11R)-4-(acetyloxymethyl)-8-hydroxy-9-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (Z)-2-methylbut-2-enoate
    2.1.2 InChI
    InChI=1S/C22H28O8/c1-6-11(2)20(25)29-17-9-22(10-27-14(5)23)18(30-22)8-15(24)12(3)7-16-19(17)13(4)21(26)28-16/h6-7,15-19,24H,4,8-10H2,1-3,5H3/b11-6-,12-7-/t15-,16+,17+,18+,19-,22-/m0/s1
    2.1.3 InChI Key
    UELPQYXGRIZTHA-XSEBJXQCSA-N
    2.1.4 Canonical SMILES
    CC=C(C)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)O)COC(=O)C
    2.1.5 Isomeric SMILES
    C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)COC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl2380780

    2. Bdbm50433429

    2.3 Create Date
    2014-04-03
    3 Chemical and Physical Properties
    Molecular Weight 420.5 g/mol
    Molecular Formula C22H28O8
    XLogP31.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass420.17841785 g/mol
    Monoisotopic Mass420.17841785 g/mol
    Topological Polar Surface Area112 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity825
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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