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    CAS 16196-82-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 16196-82-0, Einecs 240-326-2, 1-[(1s,2s,6r,14r,15r,16s)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone, C23h29no4, 1-[(5alpha,7alpha)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone, 6,14-endo-ethanotetrahydrothebaine, 7.alpha.-acetyl-
    Molecular Formula
    C23H29NO4
    Molecular Weight
    383.5  g/mol
    InChI Key
    KRWAWNXEYPCCLG-LLGZQOTFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(1S,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone
    2.1.2 InChI
    InChI=1S/C23H29NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-6,15,17,20H,7-12H2,1-4H3/t15-,17-,20-,21-,22+,23-/m1/s1
    2.1.3 InChI Key
    KRWAWNXEYPCCLG-LLGZQOTFSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)C)OC
    2.1.5 Isomeric SMILES
    CC(=O)[C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 16196-82-0

    2. Einecs 240-326-2

    3. 1-[(1s,2s,6r,14r,15r,16s)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone

    4. C23h29no4

    5. 1-[(5alpha,7alpha)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone

    6. 6,14-endo-ethanotetrahydrothebaine, 7.alpha.-acetyl-

    7. Schembl1722747

    8. Dtxsid40936617

    9. Ethanone, 1-((5alpha,7alpha)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)-

    10. Ethanone, 1-[(5.alpha.,7.alpha.)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]-

    11. 7alpha-acetyl-6,14-endo-ethanotetrahydrothebaine

    12. (14s)-3,6-dimethoxy-7alpha-acetyl-17-methyl-4,5alpha-epoxy-6alpha,14-ethanomorphinan

    13. 1-(7,9-dimethoxy-3-methyl-1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-6-yl)ethan-1-one

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 383.5 g/mol
    Molecular Formula C23H29NO4
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area48
    Heavy Atom Count28
    Formal Charge0
    Complexity713
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1