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    UNII-TJZ43HC22F

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    2D Structure
    Also known as: 6014-81-9, Desmethylemetine dihydrobromide, Tjz43hc22f, (1r)-1-(((2s,3r,11bs)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2h-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydro-7-methoxy-6-isoquinolinol dihydrobromide, (1r)-1-[[(2s,3r,11bs)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;dihydrobromide, 6-isoquinolinol, 1-(((2s,3r,11bs)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2h-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydro-7-methoxy-, hydrobromide (1:2), (1r)-
    Molecular Formula
    C28H40Br2N2O4
    Molecular Weight
    628.4  g/mol
    InChI Key
    LBEHXAAQCILFGO-JBKGYMEJSA-N
    FDA UNII
    TJZ43HC22F
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;dihydrobromide
    2.1.2 InChI
    InChI=1S/C28H38N2O4.2BrH/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23;;/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3;2*1H/t17-,20-,23+,24-;;/m0../s1
    2.1.3 InChI Key
    LBEHXAAQCILFGO-JBKGYMEJSA-N
    2.1.4 Canonical SMILES
    CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)O)OC)OC)OC.Br.Br
    2.1.5 Isomeric SMILES
    CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC.Br.Br
    2.2 Other Identifiers
    2.2.1 UNII
    TJZ43HC22F
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 6014-81-9

    2. Desmethylemetine Dihydrobromide

    3. Tjz43hc22f

    4. (1r)-1-(((2s,3r,11bs)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2h-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydro-7-methoxy-6-isoquinolinol Dihydrobromide

    5. (1r)-1-[[(2s,3r,11bs)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;dihydrobromide

    6. 6-isoquinolinol, 1-(((2s,3r,11bs)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2h-benzo(a)quinolizin-2-yl)methyl)-1,2,3,4-tetrahydro-7-methoxy-, Hydrobromide (1:2), (1r)-

    7. Unii-tjz43hc22f

    8. Cephaeline Hydrobromide [who-dd]

    9. Cephaelin Dihydrobromide

    10. Dtxsid70208879

    11. Q27289993

    2.4 Create Date
    2013-07-08
    3 Chemical and Physical Properties
    Molecular Weight 628.4 g/mol
    Molecular Formula C28H40Br2N2O4
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass628.13343 g/mol
    Monoisotopic Mass626.13548 g/mol
    Topological Polar Surface Area63.2 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity664
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3