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    CAS 32981-86-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 32981-86-5, 10-deacetylbaccatin, 10-deacetylbaccatine iii, 4k6eww2z45, Chebi:18193, 10-deacetyl baccatin iii
    Molecular Formula
    C29H36O10
    Molecular Weight
    544.6  g/mol
    InChI Key
    YWLXLRUDGLRYDR-ZHPRIASZSA-N
    FDA UNII
    4K6EWW2Z45
    10-deacetylbaccatin III is a natural product found in Corylus avellana, Taxus wallichiana, and other organisms with data available.
    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-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/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
    2.1.3 InChI Key
    YWLXLRUDGLRYDR-ZHPRIASZSA-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
    2.1.5 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]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    4K6EWW2Z45
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 10-db Iii

    2. 10-deacetyl-baccatine Iii

    3. 10-deacetylbaccatine Iii

    2.3.2 Depositor-Supplied Synonyms

    1. 32981-86-5

    2. 10-deacetylbaccatin

    3. 10-deacetylbaccatine Iii

    4. 4k6eww2z45

    5. Chebi:18193

    6. 10-deacetyl Baccatin Iii

    7. 10-o-deacetylbaccatin Iii

    8. 10-dab (10-deacetylbaccatin)

    9. 5beta,20-epoxy-1,7beta,10beta,13alpha-tetrahydroxy-9-oxotax-11-ene-2alpha,4alpha-diyl 4-acetate 2-benzoate

    10. 10-dab Iii

    11. 10-deacetylbaccatin-iii

    12. Zoate

    13. Unii-4k6eww2z45

    14. Nsc-251677

    15. 10-deacetylbaccatiniii

    16. 10-deactyl Baccatin Iii

    17. Schembl33495

    18. 10-db Iii

    19. Mls006011993

    20. Baccatin Iii, 10-deacetyl-

    21. Chembl393912

    22. 10-deacetyl-baccatin Iii

    23. Dtxsid80865659

    24. Act02594

    25. Ex-a3597

    26. Zinc4102178

    27. Mfcd09027979

    28. S2409

    29. 10.beta.-deacetylbaccatin Iii

    30. Akos025401509

    31. Ccg-269977

    32. Cs-1052

    33. Nsc 251677

    34. 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-

    35. Ac-20218

    36. Hy-16565

    37. Smr004703546

    38. D4148

    39. F12951

    40. Ab01566852_01

    41. A875464

    42. Q163856

    43. Q-200096

    44. Brd-k96631475-001-04-0

    45. 10-deacetylbaccatin Iii From Taxus Baccata, >=95% (hplc)

    46. 10-deacetylbaccatin Iii, Antibiotic For Culture Media Use Only

    47. 10-deacetylbaccatin Iii; 10-dab Iii; 10-deacetyl Baccatin Iii;10-deacetylbaccatin Iii

    48. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1h-7,11-methan

    49. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1h-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl Ben

    50. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12b-acetoxy-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1h-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl Benzoate

    51. 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)

    2.4 Create Date
    2005-06-24
    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 Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1