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    Technical details about CAS 112849-27-1, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 112849-27-1

    Manufacturers/Suppliers

    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as:
    Molecular Formula
    C39H68O3Si2
    Molecular Weight
    641.1  g/mol
    InChI Key
    DIMYHZDULFSWLS-HIKIKIINSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E,1S,4R)-4-[(1R,3aS,4E)-4-[(2E)-2-[(5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-ol
    2.1.2 InChI
    InChI=1S/C39H68O3Si2/c1-27(16-23-35(40)30-18-19-30)33-21-22-34-29(15-14-24-39(33,34)9)17-20-31-25-32(41-43(10,11)37(3,4)5)26-36(28(31)2)42-44(12,13)38(6,7)8/h16-17,20,23,27,30,32-36,40H,2,14-15,18-19,21-22,24-26H2,1,3-13H3/b23-16+,29-17+,31-20+/t27-,32-,33-,34+,35-,36?,39?/m1/s1
    2.1.3 InChI Key
    DIMYHZDULFSWLS-HIKIKIINSA-N
    2.1.4 Canonical SMILES
    CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
    2.1.5 Isomeric SMILES
    C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3C2(CCC/C3=C\C=C\4/C[C@H](CC(C4=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
    2.2 Create Date
    2010-07-26
    3 Chemical and Physical Properties
    Molecular Weight 641.1 g/mol
    Molecular Formula C39H68O3Si2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count11
    Exact Mass640.47069910 g/mol
    Monoisotopic Mass640.47069910 g/mol
    Topological Polar Surface Area38.7 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity1130
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count3
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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