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    Oleoside 11-Methyl

    PharmaCompass
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    2D Structure
    Also known as: 60539-23-3, Methyloleoside, Elenolic acid 2-o-glucoside, 2-[(2s,3e,4s)-3-ethylidene-5-methoxycarbonyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-4-yl]acetic acid, 2-((2s,4s,e)-3-ethylidene-5-(methoxycarbonyl)-2-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-3,4-dihydro-2h-pyran-4-yl)acetic acid, 11-methyloleoside
    Molecular Formula
    C17H24O11
    Molecular Weight
    404.4  g/mol
    InChI Key
    XSCVKBFEPYGZSL-JYVCFIOWSA-N
    [(2S,3E,4S)-3-ethylidene-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydropyran-4-yl]acetic acid is a natural product found in Jasminum nudiflorum, Picconia excelsa, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10+,12+,13-,14+,16-,17-/m0/s1
    2.1.3 InChI Key
    XSCVKBFEPYGZSL-JYVCFIOWSA-N
    2.1.4 Canonical SMILES
    CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)O
    2.1.5 Isomeric SMILES
    C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Methyloleoside

    2.2.2 Depositor-Supplied Synonyms

    1. 60539-23-3

    2. Methyloleoside

    3. Elenolic Acid 2-o-glucoside

    4. 2-[(2s,3e,4s)-3-ethylidene-5-methoxycarbonyl-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-4-yl]acetic Acid

    5. 2-((2s,4s,e)-3-ethylidene-5-(methoxycarbonyl)-2-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-3,4-dihydro-2h-pyran-4-yl)acetic Acid

    6. 11-methyloleoside

    7. Oleoside 11-methyl

    8. Oleoside Methyl Ester

    9. Chembl4159745

    10. Schembl23494908

    11. Dtxsid501313328

    12. Hy-n8882

    13. Elenolic Acid Glucoside, Hplc Grade

    14. Mfcd09752800

    15. Zinc39180894

    16. Ac-34501

    17. Cs-0149294

    18. E87147

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 404.4 g/mol
    Molecular Formula C17H24O11
    XLogP3-2
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass404.13186158 g/mol
    Monoisotopic Mass404.13186158 g/mol
    Topological Polar Surface Area172 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity643
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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