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    Lanatoside B

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Digilanide b, 17575-21-2, Lanatosid b, 3822u6i4z0, Digilanid b, Lanatosid b [german]
    Molecular Formula
    C49H76O20
    Molecular Weight
    985.1  g/mol
    InChI Key
    XVAPNQFQPDAROQ-CAPSWCROSA-N
    FDA UNII
    3822U6I4Z0
    lanatoside b 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
    [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
    2.1.2 InChI
    InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)68-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30(52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55)60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1
    2.1.3 InChI Key
    XVAPNQFQPDAROQ-CAPSWCROSA-N
    2.1.4 Canonical SMILES
    CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)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
    2.1.5 Isomeric SMILES
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    3822U6I4Z0
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Digilanide B

    2. 17575-21-2

    3. Lanatosid B

    4. 3822u6i4z0

    5. Digilanid B

    6. Lanatosid B [german]

    7. C49h76o20

    8. Nsc 7535

    9. Einecs 241-545-6

    10. Brn 0078394

    11. Nsc-7535

    12. Unii-3822u6i4z0

    13. Lanatoside B [mi]

    14. 3-((o-beta-d-glucopyranosyl-(1-4)-o-3-o-acetyl-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 (3beta,5beta,16beta)-

    15. (3beta,5beta,16beta)-3-{[beta-d-glucopyranosyl-(1->4)-3-o-acetyl-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. Mfcd00016800

    17. Stl565780

    18. Akos032437831

    19. Zinc252695290

    20. Card-20(22)-enolide, 3-((o-beta-d-glucopyranosyl-(1-4)-o-3-o-acetyl-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)-

    21. Q27256727

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 985.1 g/mol
    Molecular Formula C49H76O20
    XLogP30.5
    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 Count26
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1