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    Ridaforolimus

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Deforolimus
    Molecular Formula
    C53H84NO14P
    Molecular Weight
    990.2  g/mol
    InChI Key
    BUROJSBIWGDYCN-CTONPOAFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (16E,24E,26E,28Z)-12-[1-(4-dimethylphosphoryloxy-3-methoxycyclohexyl)propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
    2.1.2 InChI
    InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19-,37-27+
    2.1.3 InChI Key
    BUROJSBIWGDYCN-CTONPOAFSA-N
    2.1.4 Canonical SMILES
    CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC
    2.1.5 Isomeric SMILES
    CC1CCC2CC(/C(=C\C=C\C=C\C(CC(C(=O)C(C(/C(=C/C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ap-23573

    2. Ap23573

    3. Deforolimus

    4. Mk 8669

    5. Mk-8669

    6. Mk8669

    7. Ridaforolimus

    2.2.2 Depositor-Supplied Synonyms

    1. Deforolimus

    2.3 Create Date
    2014-09-18
    3 Chemical and Physical Properties
    Molecular Weight 990.2 g/mol
    Molecular Formula C53H84NO14P
    XLogP35.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count8
    Exact Mass989.56294335 g/mol
    Monoisotopic Mass989.56294335 g/mol
    Topological Polar Surface Area202 Ų
    Heavy Atom Count69
    Formal Charge0
    Complexity1940
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count15
    Defined Bond Stereocenter Count4
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1