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    DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as:
    Molecular Formula
    C27H44O3
    Molecular Weight
    416.6  g/mol
    InChI Key
    GMRQFYUYWCNGIN-QEKNMNSZSA-N
    CAS 73837-24-8
    1 2D Structure

    CAS 73837-24-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,3S,5E)-5-[2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    2.1.2 InChI
    InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10?,21-11+/t18-,22-,23-,24+,25+,27+/m1/s1
    2.1.3 InChI Key
    GMRQFYUYWCNGIN-QEKNMNSZSA-N
    2.1.4 Canonical SMILES
    CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
    2.1.5 Isomeric SMILES
    C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(CCCC2=C/C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
    2.2 Create Date
    2015-09-21
    3 Chemical and Physical Properties
    Molecular Weight 416.6 g/mol
    Molecular Formula C27H44O3
    XLogP35.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass416.32904526 g/mol
    Monoisotopic Mass416.32904526 g/mol
    Topological Polar Surface Area60.7 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity688
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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