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    BUILDING BLOCK

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    Chemistry

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    Also known as: 7-epi 10-desacetyl paclitaxel, 78454-17-8, 10-deacetyl-7-epipaclitaxel, Paclitaxel related compound b, 111149-94-1, Pf8td9q8g5
    Molecular Formula
    C45H49NO13
    Molecular Weight
    811.9  g/mol
    InChI Key
    TYLVGQKNNUHXIP-DIYBZAJCSA-N
    FDA UNII
    PF8TD9Q8G5
    CAS 111149-94-1
    (1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoate is a natural product found in Taxus cuspidata with data available.
    1 2D Structure

    CAS 111149-94-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2S,3R,4S,7R,9R,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-DIYBZAJCSA-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
    PF8TD9Q8G5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 10-deacetyl-7-epi-taxol

    2. 10-deacetyl-7-epitaxol

    3. 10-deacetyltaxol

    2.3.2 Depositor-Supplied Synonyms

    1. 7-epi 10-desacetyl Paclitaxel

    2. 78454-17-8

    3. 10-deacetyl-7-epipaclitaxel

    4. Paclitaxel Related Compound B

    5. 111149-94-1

    6. Pf8td9q8g5

    7. 10-deacetyl-7-epitaxol

    8. 10-deacetyl-7-epi-taxol

    9. [(1s,2s,3r,4s,7r,9r,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. 2'-epi-3'-epi-10-deacetyltaxol

    11. Unii-pf8td9q8g5

    12. Chembl500852

    13. 7-epi 10-desacetyl Paclitaxel?

    14. 10-o-deacetyl-7-epi-paclitaxel

    15. Dtxsid90559294

    16. Mfcd07779154

    17. Zinc94303279

    18. Akos037515411

    19. Cs-1143

    20. Ac-34302

    21. Hy-77572

    22. Paclitaxel Related Compound B [usp-rs]

    23. A927989

    24. (5beta,7alpha,10beta,13alpha)-4-(acetyloxy)-13-{[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy}-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl Benzoate

    25. Benzenepropanoic Acid, .beta.-(benzoylamino)-.alpha.-hydroxy-, (2ar,4r,4as,6r,9s,11s,12s,12ar,12bs)-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, (.alpha.r,.beta.s)-

    26. Benzenepropanoic Acid, Beta-(benzoylamino)-alpha-hydroxy-, (2ar,4r,4as,6r,9s,11s,12s,12ar,12bs)-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)

    2.4 Create Date
    2007-02-09
    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

    BUILDING BLOCK

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