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    K-Strophanthin-Beta

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: Beta-k-strophanthin, 560-53-2, K-strophanthin-beta, Strophanthin, K935s3t1oe, Chebi:80753
    Molecular Formula
    C36H54O14
    Molecular Weight
    710.8  g/mol
    InChI Key
    FHIREUBIEIPPMC-SADZTDHOSA-N
    FDA UNII
    K935S3T1OE
    -k-strophanthin is a natural product found in Maquira coriacea and Strophanthus kombe with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
    2.1.2 InChI
    InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1
    2.1.3 InChI Key
    FHIREUBIEIPPMC-SADZTDHOSA-N
    2.1.4 Canonical SMILES
    CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)CO)O)O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    K935S3T1OE
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. K-strophanthin-beta

    2. Kombetin

    3. Strophosid

    2.3.2 Depositor-Supplied Synonyms

    1. Beta-k-strophanthin

    2. 560-53-2

    3. K-strophanthin-beta

    4. Strophanthin

    5. K935s3t1oe

    6. Chebi:80753

    7. Nsc-4320

    8. (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde

    9. Nsc 4320

    10. Strophanthidin-glucocymarosid

    11. Strophosid

    12. Nsc-7670

    13. Einecs 209-210-9

    14. Strophanthidin-glucocymarosid [german]

    15. Brn 0076510

    16. Beta-strophanthobioside, Strophanthidin-3

    17. Strophantin K (mixture)

    18. Unii-k935s3t1oe

    19. Chembl540506

    20. Schembl6940151

    21. Dtxsid00971387

    22. Card-20(22)-enolide, 3-((2,6-dideoxy-4-o-.beta.-d-glucopyranosyl-3-o-methyl-.beta.-d-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)-

    23. Zinc85902168

    24. (3beta,5beta)-3-((2,6-dideoxy-4-o-beta-d -glucopyranosyl-3-o-methyl-beta-d -ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide

    25. 5-beta-card-20(22)-enolide, 3-beta-((2,6-dideoxy-4-o-beta-d-glucopyranosyl-3-o-methyl-beta-d-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-

    26. K-strophanthin-beta; Card-20(22)-enolide, 3-((2,6-dideoxy-4-o-beta-d-glucopyranosyl-3-o-methyl-beta-d-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-

    27. 5-18-05-00132 (beilstein Handbook Reference)

    28. Q27149806

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 710.8 g/mol
    Molecular Formula C36H54O14
    XLogP3-0.8
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count8
    Exact Mass710.35135639 g/mol
    Monoisotopic Mass710.35135639 g/mol
    Topological Polar Surface Area211 Ų
    Heavy Atom Count50
    Formal Charge0
    Complexity1330
    Isotope Atom Count0
    Defined Atom Stereocenter Count17
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1