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    16Alpha-Hydroxyprednisolone

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 1,622Xls

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    2D Structure
    Also known as: 16-alpha-hydroxy prednisolone, Schembl647326, Akos016002041, Ds-16271
    Molecular Formula
    C21H28O6
    Molecular Weight
    376.4  g/mol
    InChI Key
    SEKYBDYVXDAYPY-YGICJOMNSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,9S,10R,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
    2.1.2 InChI
    InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13-,14-,15?,16+,18+,19-,20-,21-/m0/s1
    2.1.3 InChI Key
    SEKYBDYVXDAYPY-YGICJOMNSA-N
    2.1.4 Canonical SMILES
    CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O
    2.1.5 Isomeric SMILES
    C[C@]12CC([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@]34C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 16-alpha-hydroxy Prednisolone

    2. Schembl647326

    3. Akos016002041

    4. Ds-16271

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 376.4 g/mol
    Molecular Formula C21H28O6
    XLogP31.2
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass376.18858861 g/mol
    Monoisotopic Mass376.18858861 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity756
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1