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    Technical details about CAS 16196-70-6, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 16196-70-6

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    2D Structure
    Also known as: 16196-70-6, (2s)-2-[(1s,2s,6r,14r,15r,16r)-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]-3,3-dimethylbutan-2-ol, Schembl14408882, Dtxsid401106368, J-009880, (alphas)-alpha-tert-butyl-4,5alpha-epoxy-3,6-dimethoxy-alpha,17-dimethyl-6alpha,14alpha-ethanomorphinan-7alpha-methanol
    Molecular Formula
    C27H39NO4
    Molecular Weight
    441.6  g/mol
    InChI Key
    KNDFXYGKWIQXNP-VFERFCJDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[(1S,2S,6R,14R,15R,16R)-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]-3,3-dimethylbutan-2-ol
    2.1.2 InChI
    InChI=1S/C27H39NO4/c1-23(2,3)24(4,29)18-15-25-10-11-27(18,31-7)22-26(25)12-13-28(5)19(25)14-16-8-9-17(30-6)21(32-22)20(16)26/h8-9,18-19,22,29H,10-15H2,1-7H3/t18-,19-,22-,24+,25-,26+,27-/m1/s1
    2.1.3 InChI Key
    KNDFXYGKWIQXNP-VFERFCJDSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)C)OC)O
    2.1.5 Isomeric SMILES
    C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC)(C(C)(C)C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 16196-70-6

    2. (2s)-2-[(1s,2s,6r,14r,15r,16r)-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]-3,3-dimethylbutan-2-ol

    3. Schembl14408882

    4. Dtxsid401106368

    5. J-009880

    6. (alphas)-alpha-tert-butyl-4,5alpha-epoxy-3,6-dimethoxy-alpha,17-dimethyl-6alpha,14alpha-ethanomorphinan-7alpha-methanol

    7. (alphas,5alpha,7alpha)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-alpha,17-dimethyl-6,14-ethenomorphinan-7-methanol

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 441.6 g/mol
    Molecular Formula C27H39NO4
    XLogP34.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass441.28790873 g/mol
    Monoisotopic Mass441.28790873 g/mol
    Topological Polar Surface Area51.2 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity797
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1