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    Cortienic Acid

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 3597-45-3, 81738132xu, (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic acid, Cortienicacid, Unii-81738132xu, Schembl1626382
    Molecular Formula
    C20H28O5
    Molecular Weight
    348.4  g/mol
    InChI Key
    XNZSRYSTBKQWGZ-XLXYOEISSA-N
    FDA UNII
    81738132XU
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
    2.1.2 InChI
    InChI=1S/C20H28O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h9,13-16,22,25H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18-,19-,20-/m0/s1
    2.1.3 InChI Key
    XNZSRYSTBKQWGZ-XLXYOEISSA-N
    2.1.4 Canonical SMILES
    CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)O)O)C)O
    2.1.5 Isomeric SMILES
    C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)O)O)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    81738132XU
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cortienic Acid, (11alpha,17alpha)-isomer

    2.3.2 Depositor-Supplied Synonyms

    1. 3597-45-3

    2. 81738132xu

    3. (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic Acid

    4. Cortienicacid

    5. Unii-81738132xu

    6. Schembl1626382

    7. Q27269221

    8. 11.beta.,17.alpha.-dihydroxy-17.beta.-carboxyandrost-4-en-3-one

    9. 17.beta.-carboxy-11.beta.,17.alpha.-dihydroxy-4-androsten-3-one

    10. 11.beta.,17-dihydroxy-3-oxo-androst-4-ene-17.beta.-carboxylic Acid

    11. 11.beta.,17.alpha.-dihydroxyandrost-4-en-3-one-17.beta.-carboxylic Acid

    12. Androst-4-en-17-carboxylic Acid, 11,17-dihydroxy-3-3-oxo,(11beta,17alpha)

    13. Androst-4-ene-17-carboxylic Acid, 11,17-dihydroxy-3-oxo-, (11.beta.,17.alpha.)-

    14. Androst-4-ene-17.beta.-carboxylic Acid, 11.beta.,17-dihydroxy-3-oxo-

    15. (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic Acid

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 348.4 g/mol
    Molecular Formula C20H28O5
    XLogP31.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count1
    Exact Mass348.19367399 g/mol
    Monoisotopic Mass348.19367399 g/mol
    Topological Polar Surface Area94.8 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity669
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1