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    CAS 253128-10-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 253128-10-8, 3-((2s,5s)-5-(2-((2s,4r,6r)-6-(((2s,3s,4r,5r)-5-((s)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2h-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol, Ex-a4873a, Pppcyasytnjmtf-vsrpwgllsa-n, Er804028, Er 804028
    Molecular Formula
    C45H78O9SSi2
    Molecular Weight
    851.3  g/mol
    InChI Key
    PPPCYASYTNJMTF-VSRPWGLLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
    2.1.2 InChI
    InChI=1S/C45H78O9SSi2/c1-31-25-35(22-23-39-32(2)26-34(51-39)19-18-24-46)52-40(33(31)3)28-41-38(30-55(47,48)37-20-16-15-17-21-37)43(49-10)42(53-41)27-36(54-57(13,14)45(7,8)9)29-50-56(11,12)44(4,5)6/h15-17,20-21,31,34-36,38-43,46H,2-3,18-19,22-30H2,1,4-14H3/t31-,34+,35+,36+,38+,39+,40-,41+,42-,43-/m1/s1
    2.1.3 InChI Key
    PPPCYASYTNJMTF-VSRPWGLLSA-N
    2.1.4 Canonical SMILES
    CC1CC(OC(C1=C)CC2C(C(C(O2)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)CS(=O)(=O)C3=CC=CC=C3)CCC4C(=C)CC(O4)CCCO
    2.1.5 Isomeric SMILES
    C[C@@H]1C[C@@H](O[C@@H](C1=C)C[C@H]2[C@@H]([C@H]([C@H](O2)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)CS(=O)(=O)C3=CC=CC=C3)CC[C@H]4C(=C)C[C@@H](O4)CCCO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 253128-10-8

    2. 3-((2s,5s)-5-(2-((2s,4r,6r)-6-(((2s,3s,4r,5r)-5-((s)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2h-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol

    3. Ex-a4873a

    4. Pppcyasytnjmtf-vsrpwgllsa-n

    5. Er804028

    6. Er 804028

    7. 3-((2s,5s)-5-(2-((2s,4r,6r)-6-(((2s,3s,4r,5r)-5-((s)-2,3-bis((tert-butyldimethylsilyl) Oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2h-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol

    2.3 Create Date
    2013-06-24
    3 Chemical and Physical Properties
    Molecular Weight 851.3 g/mol
    Molecular Formula C45H78O9SSi2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count21
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area118
    Heavy Atom Count57
    Formal Charge0
    Complexity1410
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1