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    Ouabagenin

    PharmaCompass
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    2D Structure
    Also known as: G-strophanthidin, 508-52-1, Ouabain genin, Chebi:71016, R2692w2t67, 3-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one
    Molecular Formula
    C23H34O8
    Molecular Weight
    438.5  g/mol
    InChI Key
    BXSABLKMKAINIU-QOHCMMFCSA-N
    FDA UNII
    R2692W2T67
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    2.1.2 InChI
    InChI=1S/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1
    2.1.3 InChI Key
    BXSABLKMKAINIU-QOHCMMFCSA-N
    2.1.4 Canonical SMILES
    CC12CC(C3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(C(CC(C5)O)O)CO)O)O
    2.1.5 Isomeric SMILES
    C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    R2692W2T67
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1 Beta,3 Beta,5,11 Alpha,14,19- Hexahydroxy-5 Beta-card-20(22)-enolide

    2. G-strophanthidin

    2.3.2 Depositor-Supplied Synonyms

    1. G-strophanthidin

    2. 508-52-1

    3. Ouabain Genin

    4. Chebi:71016

    5. R2692w2t67

    6. 3-[(1r,3s,5s,8r,9s,10r,11r,13r,14s,17r)-1,3,5,11,14-pentahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

    7. 1beta,3beta,5,11alpha,14,19-hexahydroxy-5beta-card-20(22)-enolide

    8. Nsc-97088

    9. Unii-r2692w2t67

    10. Nsc 97088

    11. Brn 0060306

    12. Ouabagenin, >=95%

    13. Ouabagenin [mi]

    14. 4-18-00-03554 (beilstein Handbook Reference)

    15. Schembl643840

    16. Chembl2068926

    17. Dtxsid901026559

    18. Card-20(22)-enolide, 1,3,5,11,14,19-hexahydroxy-, (1.beta.,3.beta.,5.beta.,11.alpha.)-

    19. Zinc13475048

    20. 1-beta,3-beta,5,11-alpha,14,19-hexahydroxy-5-beta-card-20(22)-enolide

    21. Q1724241

    22. 5beta-card-20(22)-enolide, 1beta,3beta,5,11alpha,14,19-hexahydroxy-

    23. 1.beta.,3.beta.,5,11.alpha.,14,19-hexahydroxy-5.beta.-20(22)-cardenolide

    24. 5-beta-card-20(22)-enolide, 1-beta,3-beta,5,11-alpha,14,19-hexahydroxy-

    25. Card-20(22)-enolide, 1,3,5,11,14,19-hexahydroxy-, (1-beta,3-beta,5-beta,11-alpha)-

    2.4 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 438.5 g/mol
    Molecular Formula C23H34O8
    XLogP30
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count2
    Exact Mass438.22536804 g/mol
    Monoisotopic Mass438.22536804 g/mol
    Topological Polar Surface Area148 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity813
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1