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    Technical details about [(1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid monobenzenesulfonate, learn more about the structure, uses, toxicity, action, side effects and more

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    ((1R,5S,6S)-6-(AMINOMETHYL)-3-ETHYLBICYCLO(3.2.0)HEPT-3-EN-6-YL)ACETIC ACID MONOBENZENESULFONATE

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    2D Structure
    Also known as: 1138245-21-2, Mirogabalin besilate, Mirogabalin besylate [usan], 01f4frp8yl, 2-[(1r,5s,6s)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;benzenesulfonic acid, Mirogabalin besilate (jan)
    Molecular Formula
    C18H25NO5S
    Molecular Weight
    367.5  g/mol
    InChI Key
    OKJXJRVWXYRSAN-TXULWXBWSA-N
    FDA UNII
    01F4FRP8YL
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;benzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C12H19NO2.C6H6O3S/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-10(8,9)6-4-2-1-3-5-6/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1-5H,(H,7,8,9)/t9-,10-,12-;/m1./s1
    2.1.3 InChI Key
    OKJXJRVWXYRSAN-TXULWXBWSA-N
    2.1.4 Canonical SMILES
    CCC1=CC2C(C1)CC2(CC(=O)O)CN.C1=CC=C(C=C1)S(=O)(=O)O
    2.1.5 Isomeric SMILES
    CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN.C1=CC=C(C=C1)S(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    01F4FRP8YL
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1138245-21-2

    2. Mirogabalin Besilate

    3. Mirogabalin Besylate [usan]

    4. 01f4frp8yl

    5. 2-[(1r,5s,6s)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic Acid;benzenesulfonic Acid

    6. Mirogabalin Besilate (jan)

    7. Mirogabalin Besylate (usan)

    8. 2-((1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic Acid Compound With Benzenesulfonic Acid (1:1)

    9. Bicyclo(3.2.0)hept-3-ene-6-acetic Acid, 6-(aminomethyl)-3-ethyl-, (1r,5s,6s)-, Benzenesulfonate (1:1)

    10. Mirogabalin Besilate [jan]

    11. Unii-01f4frp8yl

    12. Mirogabalin Besilate [who-dd]

    13. Schembl1883872

    14. Chembl3545257

    15. Amy16760

    16. Ex-a2817

    17. Mfcd31631215

    18. Ac-30336

    19. Hy-108006

    20. Cs-0027136

    21. D10790

    22. A901402

    23. 2-((1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic Acid Besylate

    24. 2-((1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)aceticacidbesylate

    25. [(1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic Acid Benzenesulfonate;

    26. [(1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic Acid Monobenzenesulfonate

    2.4 Create Date
    2014-10-20
    3 Chemical and Physical Properties
    Molecular Weight 367.5 g/mol
    Molecular Formula C18H25NO5S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area126
    Heavy Atom Count25
    Formal Charge0
    Complexity494
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2