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    Abiraterone Decanoate

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Prl-02, U6xms339f5, 2486052-18-8, Unii-u6xms339f5, Schembl22414033, Ex-a6907
    Molecular Formula
    C34H49NO2
    Molecular Weight
    503.8  g/mol
    InChI Key
    XPCSGTPPHYORKJ-YHXMLEJGSA-N
    FDA UNII
    U6XMS339F5
    Abiraterone Decanoate is the decanoate form of abiraterone, a steroidal compound with antiandrogen activity. Abiraterone inhibits the enzymatic activity of steroid 17alpha-monooxygenase (17alpha-hydrolase/C17,20 lyase complex; CYP17A1), a member of the cytochrome p450 family that catalyzes the 17alpha-hydroxylation of steroid intermediates involved in testosterone synthesis. Administration of this agent may suppress testosterone production by both the testes and the adrenals to castrate-range levels.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
    2.1.2 InChI
    InChI=1S/C34H49NO2/c1-4-5-6-7-8-9-10-13-32(36)37-27-18-20-33(2)26(23-27)14-15-28-30-17-16-29(25-12-11-22-35-24-25)34(30,3)21-19-31(28)33/h11-12,14,16,22,24,27-28,30-31H,4-10,13,15,17-21,23H2,1-3H3/t27-,28-,30-,31-,33-,34+/m0/s1
    2.1.3 InChI Key
    XPCSGTPPHYORKJ-YHXMLEJGSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4C5=CN=CC=C5)C)C
    2.1.5 Isomeric SMILES
    CCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C
    2.2 Other Identifiers
    2.2.1 UNII
    U6XMS339F5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Prl-02

    2. U6xms339f5

    3. 2486052-18-8

    4. Unii-u6xms339f5

    5. Schembl22414033

    6. Ex-a6907

    7. Hy-145786

    8. Cs-0433104

    2.4 Create Date
    2020-12-19
    3 Chemical and Physical Properties
    Molecular Weight 503.8 g/mol
    Molecular Formula C34H49NO2
    XLogP39.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count11
    Exact Mass503.376329806 g/mol
    Monoisotopic Mass503.376329806 g/mol
    Topological Polar Surface Area39.2 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity860
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1