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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as:
    Molecular Formula
    C22H28O5
    Molecular Weight
    372.5  g/mol
    InChI Key
    GBDXNHBVYAMODG-HHOFQGPLSA-N
    CAS 981-34-0
    1 2D Structure

    CAS 981-34-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1S,2S,11S,13S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
    2.1.2 InChI
    InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15?,16-,18-,19-,20-,21-,22+/m0/s1
    2.1.3 InChI Key
    GBDXNHBVYAMODG-HHOFQGPLSA-N
    2.1.4 Canonical SMILES
    CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CO)O)C)C
    2.1.5 Isomeric SMILES
    C[C@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C
    2.2 Create Date
    2015-06-04
    3 Chemical and Physical Properties
    Molecular Weight 372.5 g/mol
    Molecular Formula C22H28O5
    XLogP32
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass372.19367399 g/mol
    Monoisotopic Mass372.19367399 g/mol
    Topological Polar Surface Area87.1 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity814
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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