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    CAS 97232-75-2

    PharmaCompass
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    2D Structure
    Also known as: 97232-75-2, (r)-glycolic acid, compound with (s)-1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline (1:1), (r)-glycolic acid, compound with (s)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (1:1), Dtxsid60242787, Ns00093288
    Molecular Formula
    C19H27NO4
    Molecular Weight
    333.4  g/mol
    InChI Key
    RIPYWWDTVSFQJZ-LMOVPXPDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-hydroxyacetic acid;(1S)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
    2.1.2 InChI
    InChI=1S/C17H23NO.C2H4O3/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17;3-1-2(4)5/h6-9,17-18H,2-5,10-12H2,1H3;3H,1H2,(H,4,5)/t17-;/m0./s1
    2.1.3 InChI Key
    RIPYWWDTVSFQJZ-LMOVPXPDSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2.C(C(=O)O)O
    2.1.5 Isomeric SMILES
    COC1=CC=C(C=C1)C[C@H]2C3=C(CCCC3)CCN2.C(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 97232-75-2

    2. (r)-glycolic Acid, Compound With (s)-1,2,3,4,5,6,7,8-octahydro-1-((4-methoxyphenyl)methyl)isoquinoline (1:1)

    3. (r)-glycolic Acid, Compound With (s)-1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline (1:1)

    4. Dtxsid60242787

    5. Ns00093288

    2.3 Create Date
    2013-04-19
    3 Chemical and Physical Properties
    Molecular Weight 333.4 g/mol
    Molecular Formula C19H27NO4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area78.8
    Heavy Atom Count24
    Formal Charge0
    Complexity368
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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