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    CU06-1004

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Cu06-1004, 1296734-08-1, Orb1942107, Schembl23516856, Da-52157, Pd207310
    Molecular Formula
    C37H54O8
    Molecular Weight
    626.8  g/mol
    InChI Key
    HYMSACOZWCUWKA-QGRUFDIBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (E)-6-[(3S,8S,9S,10R,13S,14S,17R)-3-[[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
    2.1.2 InChI
    InChI=1S/C37H54O8/c1-23(9-7-8-10-34(40)41-6)29-13-14-30-28-12-11-26-21-27(17-19-36(26,4)31(28)18-20-37(29,30)5)44-35-16-15-32(43-25(3)39)33(45-35)22-42-24(2)38/h9,11,15-16,27-33,35H,7-8,10,12-14,17-22H2,1-6H3/b23-9+/t27-,28-,29+,30-,31-,32-,33+,35?,36-,37+/m0/s1
    2.1.3 InChI Key
    HYMSACOZWCUWKA-QGRUFDIBSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Cu06-1004

    2. 1296734-08-1

    3. Orb1942107

    4. Schembl23516856

    5. Da-52157

    6. Pd207310

    7. Hy-155946

    8. Cs-0890046

    2.3 Create Date
    2020-09-28
    3 Chemical and Physical Properties
    Molecular Weight 626.8 g/mol
    Molecular Formula C37H54O8
    XLogP37
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count13
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area97.4
    Heavy Atom Count45
    Formal Charge0
    Complexity1200
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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