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    CAS 78432-77-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: Deacetyltaxol, 78432-77-6, 10-desacetyl paclitaxel, 10-deacetylpaclitaxel, 10-deacetyl-paclitaxel, B77r96ljlk
    Molecular Formula
    C45H49NO13
    Molecular Weight
    811.9  g/mol
    InChI Key
    TYLVGQKNNUHXIP-MHHARFCSSA-N
    FDA UNII
    B77R96LJLK
    10-Deacetyltaxol is an analog of paclitaxel with antineoplastic activity. 10-Deacetyltaxol binds to and stabilizes the resulting microtubules, thereby inhibiting microtubule disassembly which results in cell- cycle arrest at the G2/M phase and apoptosis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    2.1.2 InChI
    InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
    2.1.3 InChI Key
    TYLVGQKNNUHXIP-MHHARFCSSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O
    2.1.5 Isomeric SMILES
    CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    B77R96LJLK
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 10-deacetyl-7-epi-taxol

    2. 10-deacetyl-7-epitaxol

    2.3.2 Depositor-Supplied Synonyms

    1. Deacetyltaxol

    2. 78432-77-6

    3. 10-desacetyl Paclitaxel

    4. 10-deacetylpaclitaxel

    5. 10-deacetyl-paclitaxel

    6. B77r96ljlk

    7. 7-epi-10-deacetyl-taxol

    8. 10-deacetyl-7-epitaxol

    9. [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] Benzoate

    10. 10-deacetyl Taxol

    11. 10-deacetyl-7-epi-taxol

    12. 10-desacetylpaclitaxel

    13. Unii-b77r96ljlk

    14. 10-desacetyltaxol

    15. Deacetyl Paclitaxel

    16. Bkr

    17. 10-deacetyl Paclitaxel

    18. 7-epi-10-deacetyl Taxol

    19. Deacetyltaxol10-deacetyltaxol

    20. 10-dat

    21. Chembl302324

    22. Schembl13043169

    23. Dtxsid00999763

    24. Hy-n1391

    25. Mfcd01075780

    26. S3933

    27. Zinc94303247

    28. Akos030242787

    29. Ccg-270505

    30. As-57909

    31. Cs-0016811

    32. Q27274453

    33. (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2r,3s)-3-[(benzenecarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl Benzoate

    34. Benzenepropanoic Acid, Beta-(benzoylamino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca(3,4)benz(1,2-b)oxet-9-yl Ester, (2ar-(2aalpha,4beta,4abeta,6beta,9alpha(alphar*,betas*),11alpha,12alpha,12aalpha,12balpha))-

    35. N-(3-{[4-(acetyloxy)-2-(benzoyloxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidic Acid

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 811.9 g/mol
    Molecular Formula C45H49NO13
    XLogP31.9
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count12
    Exact Mass811.32039062 g/mol
    Monoisotopic Mass811.32039062 g/mol
    Topological Polar Surface Area215 Ų
    Heavy Atom Count59
    Formal Charge0
    Complexity1680
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1