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    Lanatoside C

    MARKET PLACE

    REF. STANDARDS & IMPURITIES

    ANALYTICAL

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Celanide, Celanid, Lanocide-c, Desacetyllanatoside, Nsc7533, 3-{[hexopyranosyl-(1->4)-3-o-acetyl-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide
    Molecular Formula
    C49H76O20
    Molecular Weight
    985.1  g/mol
    InChI Key
    JAYAGJDXJIDEKI-UHFFFAOYSA-N
    lanatoside-C is a natural product found in Digitalis parviflora, Digitalis viridiflora, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [6-[6-[6-[[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
    2.1.2 InChI
    InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3
    2.1.3 InChI Key
    JAYAGJDXJIDEKI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Allocor

    2. Cedilanid

    3. Ceglunat

    4. Celanide

    5. Isolanid

    6. Lanatigen C

    7. Lanatoside C

    8. Lanocide

    2.2.2 Depositor-Supplied Synonyms

    1. Celanide

    2. Celanid

    3. Lanocide-c

    4. Desacetyllanatoside

    5. Nsc7533

    6. 3-{[hexopyranosyl-(1->4)-3-o-acetyl-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide

    7. Card-20(22)-enolide,6-dideoxy-.beta.-d-ribo-hexopyranosyl-(1.fwdarw.4)-o-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-d-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-

    8. Mls002207214

    9. Chembl110309

    10. Schembl18223891

    11. Dtxsid20860209

    12. Lanatoside C (digoxin Impurity H)

    13. Nsc119991

    14. Akos026750171

    15. Smp1_000175

    16. Ncgc00166137-01

    17. Ncgc00166137-02

    18. Ls-15494

    19. Nci60_041651

    20. Smr001306767

    21. Db-044235

    22. Ft-0630440

    2.3 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 985.1 g/mol
    Molecular Formula C49H76O20
    XLogP30.2
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count12
    Exact Mass984.49299481 g/mol
    Monoisotopic Mass984.49299481 g/mol
    Topological Polar Surface Area288 Ų
    Heavy Atom Count69
    Formal Charge0
    Complexity1870
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count26
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1