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    Gitoxin

    REF. STANDARDS & IMPURITIES

    PharmaCompass
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    2D Structure
    Also known as: Anhydrogitalin, Pseudodigitoxin, Bigitalin, 4562-36-1, Gitoxigenin 3-o-tridigitoxoside, Gitoksin
    Molecular Formula
    C41H64O14
    Molecular Weight
    780.9  g/mol
    InChI Key
    LKRDZKPBAOKJBT-CNPIRKNPSA-N
    FDA UNII
    VOR2TD6SO4
    gitoxin is a natural product found in Digitalis obscura, Digitalis parviflora, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    2.1.2 InChI
    InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
    2.1.3 InChI Key
    LKRDZKPBAOKJBT-CNPIRKNPSA-N
    2.1.4 Canonical SMILES
    CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)O)O)C)C)C)C)O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    VOR2TD6SO4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 16alpha-gitoxin

    2.3.2 Depositor-Supplied Synonyms

    1. Anhydrogitalin

    2. Pseudodigitoxin

    3. Bigitalin

    4. 4562-36-1

    5. Gitoxigenin 3-o-tridigitoxoside

    6. Gitoksin

    7. Gitoxim

    8. Vor2td6so4

    9. Chebi:28503

    10. 3beta-[2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-d-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide

    11. Gitoxigenin-tridigitoxosid [german]

    12. Gitoxigenin-tridigitoxosid

    13. Einecs 224-934-5

    14. Unii-vor2td6so4

    15. Nsc 95099

    16. Brn 0077015

    17. Nsc-95099

    18. Gitoxin [mi]

    19. Gitoxin [who-dd]

    20. Schembl309847

    21. Chembl109317

    22. Gitoxin, >=99% (hplc)

    23. Dtxsid101017007

    24. Lmst01120017

    25. Zinc238809171

    26. 3-[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one

    27. Card-20(22)-enolide, 3-((o-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1-4)-o-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy)-14,16-dihydroxy-, (3beta,5beta,16beta)-

    28. Hy-136933

    29. Cs-0135363

    30. C08866

    31. W-202805

    32. Q27103741

    33. Gitoxin, European Pharmacopoeia (ep) Reference Standard

    34. Gitoxin, United States Pharmacopeia (usp) Reference Standard

    35. (3.beta.,5.beta.,16.beta.)-3-((o-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl-(1->4)-o-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide

    36. 3.beta.-((2,6-dideoxy-.beta.-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl)oxy)-14,16.beta.-dihydroxy-5.beta.-card-20(22)-enolide

    37. 3beta-[2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-d-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 780.9 g/mol
    Molecular Formula C41H64O14
    XLogP31.5
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count7
    Exact Mass780.42960671 g/mol
    Monoisotopic Mass780.42960671 g/mol
    Topological Polar Surface Area203 Ų
    Heavy Atom Count55
    Formal Charge0
    Complexity1450
    Isotope Atom Count0
    Defined Atom Stereocenter Count21
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1