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    Eribulin mesylate intermediate

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 157322-83-3, Methyl 2-((2r,4as,6s,7r,8s,8as)-7,8-bis((tert-butyldimethylsilyl)oxy)-6-((s,e)-1-((tert-butyldimethylsilyl)oxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate, Methyl 2-[(2s,3r,4s,4as,6r,8as)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(e,1s)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate, Amy12387, Ac-30649, Methyl 2-((2r,4as,6s,7r,8s,8as)-7,8-bis(tert-butyldimethylsilyloxy)-6-((s,e)-1-(tert-butyldimethylsilyloxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate
    Molecular Formula
    C32H63IO7Si3
    Molecular Weight
    771.0  g/mol
    InChI Key
    MIEJSEPCTMXSCI-SUCSLEJPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
    2.1.2 InChI
    InChI=1S/C32H63IO7Si3/c1-30(2,3)41(11,12)38-24(19-20-33)27-29(40-43(15,16)32(7,8)9)28(39-42(13,14)31(4,5)6)26-23(37-27)18-17-22(36-26)21-25(34)35-10/h19-20,22-24,26-29H,17-18,21H2,1-16H3/b20-19+/t22-,23+,24+,26+,27+,28+,29-/m1/s1
    2.1.3 InChI Key
    MIEJSEPCTMXSCI-SUCSLEJPSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)[Si](C)(C)OC1C2C(CCC(O2)CC(=O)OC)OC(C1O[Si](C)(C)C(C)(C)C)C(C=CI)O[Si](C)(C)C(C)(C)C
    2.1.5 Isomeric SMILES
    CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2[C@H](CC[C@@H](O2)CC(=O)OC)O[C@H]([C@H]1O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 157322-83-3

    2. Methyl 2-((2r,4as,6s,7r,8s,8as)-7,8-bis((tert-butyldimethylsilyl)oxy)-6-((s,e)-1-((tert-butyldimethylsilyl)oxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate

    3. Methyl 2-[(2s,3r,4s,4as,6r,8as)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(e,1s)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate

    4. Amy12387

    5. Ac-30649

    6. Methyl 2-((2r,4as,6s,7r,8s,8as)-7,8-bis(tert-butyldimethylsilyloxy)-6-((s,e)-1-(tert-butyldimethylsilyloxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate

    7. Methyl2-((2r,4as,6s,7r,8s,8as)-7,8-bis((tert-butyldimethylsilyl)oxy)-6-((s,e)-1-((tert-butyldimethylsilyl)oxy)-3-iodoallyl)octahydropyrano[3,2-b]pyran-2-yl)acetate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 771.0 g/mol
    Molecular Formula C32H63IO7Si3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count14
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area72.4
    Heavy Atom Count43
    Formal Charge0
    Complexity966
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1