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    10-DAB III

    ACTIVE PHARMA INGREDIENTS

    DIGITAL CONTENT

    MARKET PLACE

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    $ API Ref.Price (USD/KG) : 3,944Xls

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    2D Structure
    Also known as: 32981-86-5, Mls002702103, Nsc251677, 10-deacetylbaccatin-iii, 10-dab iii, Docetaxel impurity 3
    Molecular Formula
    C29H36O10
    Molecular Weight
    544.6  g/mol
    InChI Key
    YWLXLRUDGLRYDR-UHFFFAOYSA-N
    10-deacetylbaccatin is a natural product found in Taxus wallichiana, Taxus wallichiana var. wallichiana, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-acetyloxy-1,9,12,15-tetrahydroxy-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/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3
    2.1.3 InChI Key
    YWLXLRUDGLRYDR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 32981-86-5

    2. Mls002702103

    3. Nsc251677

    4. 10-deacetylbaccatin-iii

    5. 10-dab Iii

    6. Docetaxel Impurity 3

    7. 10-deacetyl Baccatin Iii

    8. 7-epi-10-deacetyl-baccatin Iii

    9. Nsc-251677

    10. Tetrol Fr. Taxus Brevifolia

    11. Schembl432541

    12. 10-dab

    13. Chembl1713307

    14. 10-deacetylbaccatin (10-dab)

    15. 8-epi-10-deacety Baccatin Iii

    16. Bcp07070

    17. Bcp29274

    18. Stl565984

    19. Akos015895539

    20. Akos024288610

    21. Ac-8253

    22. Ls-15262

    23. Nci60_002012

    24. Smr001565671

    25. Ft-0665489

    26. Ft-0665490

    27. Ft-0700873

    28. 10-deacetyl Pound>>7-epi-10-dab Pound>>docetaxel 7-epi-dab-impurity

    29. 10-deacetylbaccatin; 10-deacetylbaccatin Iii; 10-deacetylbaccatin-iii

    30. 4-(acetyloxy)-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl Benzoate

    31. [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] Benzoate

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 544.6 g/mol
    Molecular Formula C29H36O10
    XLogP30.6
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count5
    Exact Mass544.23084734 g/mol
    Monoisotopic Mass544.23084734 g/mol
    Topological Polar Surface Area160 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity1090
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count9
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1