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    Also known as: 1370003-76-1, Yk-11, Yk11, Z9748j6b0r, (17alpha,20e)-17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-19-norpregna-4,20-diene-21-carboxylic acid methyl ester, (17alpha,20e)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylic acid methyl ester
    Molecular Formula
    C25H34O6
    Molecular Weight
    430.5  g/mol
    InChI Key
    KCQHQCDHFVGNMK-PQUNLUOYSA-N
    FDA UNII
    Z9748J6B0R
    YK-11
    1 2D Structure

    YK-11

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2E)-2-[(8R,9S,10R,13S,14S,17S)-2'-methoxy-2',13-dimethyl-3-oxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-1,3-dioxolane]-4'-ylidene]acetate
    2.1.2 InChI
    InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25+/m0/s1
    2.1.3 InChI Key
    KCQHQCDHFVGNMK-PQUNLUOYSA-N
    2.1.4 Canonical SMILES
    CC12CCC3C(C1CCC24C(=CC(=O)OC)OC(O4)(C)OC)CCC5=CC(=O)CCC35
    2.1.5 Isomeric SMILES
    C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24/C(=C\C(=O)OC)/OC(O4)(C)OC)CCC5=CC(=O)CC[C@H]35
    2.2 Other Identifiers
    2.2.1 UNII
    Z9748J6B0R
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-19-norpregna-4,20-diene-21-carboxylic Acid Methyl Ester

    2. Yk11 Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. 1370003-76-1

    2. Yk-11

    3. Yk11

    4. Z9748j6b0r

    5. (17alpha,20e)-17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-19-norpregna-4,20-diene-21-carboxylic Acid Methyl Ester

    6. (17alpha,20e)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylic Acid Methyl Ester

    7. 19-norpregna-4,20-diene-21-carboxylic Acid, 17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-, Methyl Ester, (17alpha,20e)-

    8. Yk11 Cpd

    9. Unii-z9748j6b0r

    10. Ex-a727

    11. Dtxsid301107018

    12. Methyl (e)-2-((8r,9s,10r,13s,14s,17r)-2'-methoxy-2',13-dimethyl-3-oxo-1,2,3,6,7,8,9,10,11,12,13,14,15,16-tetradecahydrospiro[cyclopenta[a]phenanthrene-17,4'-[1,3]dioxolan]-5'-ylidene)acetate

    13. Vec00376

    14. A872746

    15. A937565

    16. Q27295178

    17. (17.alpha.,20e)-17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-19-norpregna-4,20-diene-21-carboxylic Acid Methyl Ester

    18. 19-norpregna-4,20-diene-21-carboxylic Acid, 17,20-((1-methoxyethylidene)bis(oxy))-3-oxo-, Methyl Ester, (17.alpha.,20e)-

    19. Methyl (17alpha,20e)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate

    2.4 Create Date
    2016-05-29
    3 Chemical and Physical Properties
    Molecular Weight 430.5 g/mol
    Molecular Formula C25H34O6
    XLogP33.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass430.23553880 g/mol
    Monoisotopic Mass430.23553880 g/mol
    Topological Polar Surface Area71.1 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity860
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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