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    CAS 15358-22-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 15358-22-2, B7zy5rf8lj, Einecs 239-393-0, 1-[(5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone, 6,14-endo-ethenotetrahydrothebaine, 7.alpha.-acetyl-, 1-[(1r,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),9,11,18-tetraen-16-yl]ethanone
    Molecular Formula
    C23H27NO4
    Molecular Weight
    381.5  g/mol
    InChI Key
    DGSADVAMZWFCMP-LLGZQOTFSA-N
    FDA UNII
    B7ZY5RF8LJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(1R,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),9,11,18-tetraen-16-yl]ethanone
    2.1.2 InChI
    InChI=1S/C23H27NO4/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/h5-8,15,17,20H,9-12H2,1-4H3/t15-,17-,20-,21-,22+,23-/m1/s1
    2.1.3 InChI Key
    DGSADVAMZWFCMP-LLGZQOTFSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)C)OC
    2.1.5 Isomeric SMILES
    CC(=O)[C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC
    2.2 Other Identifiers
    2.2.1 UNII
    B7ZY5RF8LJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 15358-22-2

    2. B7zy5rf8lj

    3. Einecs 239-393-0

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

    5. 6,14-endo-ethenotetrahydrothebaine, 7.alpha.-acetyl-

    6. 1-[(1r,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),9,11,18-tetraen-16-yl]ethanone

    7. C23h27no4

    8. 1-((5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)ethanone

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

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

    11. Unii-b7zy5rf8lj

    12. Schembl1490269

    13. Schembl18717679

    14. Dtxsid10934781

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

    16. Q15634043

    17. 6,14-endo-etheno-7.alpha.-acetyltetrahydrothebaine

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

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 381.5 g/mol
    Molecular Formula C23H27NO4
    XLogP32.1
    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
    Complexity753
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1