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    CAS 16617-07-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 3-o-methylnaltrexone, 16617-07-5, Naltrexone-3-methyl ether, O3-methyl-(-)-naltrexone, Naltrexone 3-methyl ether, Chembl387016
    Molecular Formula
    C21H25NO4
    Molecular Weight
    355.4  g/mol
    InChI Key
    DSMNGWOUQMYTJH-MBPVOVBZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
    2.1.2 InChI
    InChI=1S/C21H25NO4/c1-25-15-5-4-13-10-16-21(24)7-6-14(23)19-20(21,17(13)18(15)26-19)8-9-22(16)11-12-2-3-12/h4-5,12,16,19,24H,2-3,6-11H2,1H3/t16-,19+,20+,21-/m1/s1
    2.1.3 InChI Key
    DSMNGWOUQMYTJH-MBPVOVBZSA-N
    2.1.4 Canonical SMILES
    COC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)C=C1
    2.1.5 Isomeric SMILES
    COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)O)C=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 3-o-methylnaltrexone

    2. 16617-07-5

    3. Naltrexone-3-methyl Ether

    4. O3-methyl-(-)-naltrexone

    5. Naltrexone 3-methyl Ether

    6. Chembl387016

    7. Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-3-methoxy-, (5alpha)-

    8. Methoxynaltrexone,3

    9. Morphinan-6-one, 17-(cyclopropylmethyl)-4,5alpha-epoy-14-hydroxy-3-methoxy-

    10. (4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

    11. N-cyclopropylmethyl Noroxycodone

    12. Schembl15241475

    13. Dtxsid70937172

    14. Dsmngwouqmytjh-mbpvovbzsa-n

    15. Bdbm50195664

    16. Ls-183742

    17. A937608

    18. 17-(cyclopropylmethyl)-14-hydroxy-3-methoxy-4,5-epoxymorphinan-6-one

    19. (1s,5r,13r,17s)-4-(cyclopropylmethyl)-17-hydroxy-10-methoxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one

    20. (4r,4as,7ar,12bs)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-2,3,4,4a,5,6-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7ah)-one

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 355.4 g/mol
    Molecular Formula C21H25NO4
    XLogP32.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area59
    Heavy Atom Count26
    Formal Charge0
    Complexity636
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1