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    Levonorgestrel Butyrate

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 86679-33-6, Levonorgestrel butanoate, L929cbb126, 13-ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one butyrate, Einecs 289-270-0, Unii-l929cbb126
    Molecular Formula
    C25H34O3
    Molecular Weight
    382.5  g/mol
    InChI Key
    GPKLGCALNRZIDS-AYEDEZQKSA-N
    FDA UNII
    L929CBB126
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate
    2.1.2 InChI
    InChI=1S/C25H34O3/c1-4-7-23(27)28-25(6-3)15-13-22-21-10-8-17-16-18(26)9-11-19(17)20(21)12-14-24(22,25)5-2/h3,16,19-22H,4-5,7-15H2,1-2H3/t19-,20+,21+,22-,24-,25-/m0/s1
    2.1.3 InChI Key
    GPKLGCALNRZIDS-AYEDEZQKSA-N
    2.1.4 Canonical SMILES
    CCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)CC)C#C
    2.1.5 Isomeric SMILES
    CCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)CC)C#C
    2.2 Other Identifiers
    2.2.1 UNII
    L929CBB126
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Levonorgestrel Butanoate

    2.3.2 Depositor-Supplied Synonyms

    1. 86679-33-6

    2. Levonorgestrel Butanoate

    3. L929cbb126

    4. 13-ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one Butyrate

    5. Einecs 289-270-0

    6. Unii-l929cbb126

    7. Schembl5078825

    8. Dtxsid801166916

    9. [(8r,9s,10r,13s,14s,17r)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] Butanoate

    10. Q27282852

    11. (17alpha)-13-ethyl-17-(1-oxobutoxy)-18,19-dinorpregn-4-en-20-yn-3-one

    12. 13-ethyl-17.alpha.-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one Butyrate

    13. 18,19-dinorpregn-4-en-20-yn-3-one, 13-ethyl-17-(1-oxobutoxy)-, (17.alpha.)-

    14. (8r,9s,10r,13s,14s,17r)-13-ethyl-17-ethynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta(a)phenanthren-17-yl Butyrate

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 382.5 g/mol
    Molecular Formula C25H34O3
    XLogP34.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass382.25079494 g/mol
    Monoisotopic Mass382.25079494 g/mol
    Topological Polar Surface Area43.4 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity740
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Contraceptives, Oral, Hormonal

    Oral contraceptives which owe their effectiveness to hormonal preparations. (See all compounds classified as Contraceptives, Oral, Hormonal.)