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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 10-desacetylbaccatin iii, Mls001097700, Chembl1565880, Schembl11926902, Hms2270k09, 32981-86-5
    Molecular Formula
    C29H36O10
    Molecular Weight
    544.6  g/mol
    InChI Key
    YWLXLRUDGLRYDR-SKXCCXORSA-N
    CAS 92999-93-4
    1 2D Structure

    CAS 92999-93-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S,2S,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-SKXCCXORSA-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@](C3[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 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 10-desacetylbaccatin Iii

    2. Mls001097700

    3. Chembl1565880

    4. Schembl11926902

    5. Hms2270k09

    6. 32981-86-5

    7. Ncgc00247428-01

    8. Smr000578098

    2.3 Create Date
    2006-10-26
    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 Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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