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    Technical details about Epothilone-B, learn more about the structure, uses, toxicity, action, side effects and more

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    Epothilone-B

    APIs // Active Pharmaceutical Ingredients

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    2D Structure
    1. Also known as: Epothilone b - epo906
    Molecular Formula
    C27H41NO6S
    Molecular Weight
    507.7  g/mol
    InChI Key
    QXRSDHAAWVKZLJ-XJXAEKIHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,3S,7S,10R,11R,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
    2.1.2 InChI
    InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22+,24+,27-/m0/s1
    2.1.3 InChI Key
    QXRSDHAAWVKZLJ-XJXAEKIHSA-N
    2.1.4 Canonical SMILES
    CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C
    2.1.5 Isomeric SMILES
    C[C@H]1CCC[C@]2([C@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Epothilone B - Epo906

    2.2.2 Other Synonyms

    1. Epothilone B

    2. Patupilone

    3. Epo B

    4. Epothilon B

    2.3 Create Date
    2012-06-21
    3 Chemical and Physical Properties
    Molecular Weight 507.7 g/mol
    Molecular Formula C27H41NO6S
    XLogP34.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count2
    Exact Mass507.26545920 g/mol
    Monoisotopic Mass507.26545920 g/mol
    Topological Polar Surface Area138 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity816
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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