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    CAS 148930-55-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 7-o-(triethylsilyl)taxol, 148930-55-6, [(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-diacetyloxy-15-[(2r,3s)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, 7-o-(triethylsilanyl)paclitaxel, Dtxsid00455637, Zinc254088382
    Molecular Formula
    C53H65NO14Si
    Molecular Weight
    968.2  g/mol
    InChI Key
    LKHIBBPOJARUFY-RGZLSWIJSA-N
    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)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    2.1.2 InChI
    InChI=1S/C53H65NO14Si/c1-10-69(11-2,12-3)68-38-28-39-52(30-63-39,67-33(6)56)44-46(66-48(60)36-26-20-15-21-27-36)53(62)29-37(31(4)40(50(53,7)8)43(64-32(5)55)45(58)51(38,44)9)65-49(61)42(57)41(34-22-16-13-17-23-34)54-47(59)35-24-18-14-19-25-35/h13-27,37-39,41-44,46,57,62H,10-12,28-30H2,1-9H3,(H,54,59)/t37-,38-,39+,41-,42+,43+,44-,46-,51+,52-,53+/m0/s1
    2.1.3 InChI Key
    LKHIBBPOJARUFY-RGZLSWIJSA-N
    2.1.4 Canonical SMILES
    CC[Si](CC)(CC)OC1CC2C(CO2)(C3C1(C(=O)C(C4=C(C(CC(C3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)C(C(C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)OC(=O)C)C)OC(=O)C
    2.1.5 Isomeric SMILES
    CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)OC(=O)C)C)OC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 7-o-(triethylsilyl)taxol

    2. 148930-55-6

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

    4. 7-o-(triethylsilanyl)paclitaxel

    5. Dtxsid00455637

    6. Zinc254088382

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 968.2 g/mol
    Molecular Formula C53H65NO14Si
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count19
    Exact Mass967.41743228 g/mol
    Monoisotopic Mass967.41743228 g/mol
    Topological Polar Surface Area210 Ų
    Heavy Atom Count69
    Formal Charge0
    Complexity1960
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1