loader
Please Wait
Applying Filters...

Minakem Generic APIs Minakem Generic APIs

X
menu

    Market Place

    Market Place

    Post Enquiry

    Post Enquiry
    menu

    Technical details about CAS 78432-77-6, learn more about the structure, uses, toxicity, action, side effects and more

    Client Email Product
    Menu

    CAS 78432-77-6

    Manufacturers/Suppliers

    PharmaCompass

    Symbiotec: Global API manufacturer, specializing in Cortico-Steroids & Steroid-Hormone APIs.

    Metrochem has been delivering customized volume & quality products to customers across the world, taking utmost care of their needs.

    2D Structure
    1. 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
    Post Enquiry
    POST ENQUIRY