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    Isocyclosporin A

    PharmaCompass
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    2D Structure
    Also known as: 59865-16-6, D4ej3hcy2a, Refchem:149242, 806-473-7, Iso cyclosporin a, (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s,34r)-30-ethyl-34-[(e,2r)-hex-4-en-2-yl]-4,7,10,12,15,19,25,28-octamethyl-33-(methylamino)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
    Molecular Formula
    C62H111N11O12
    Molecular Weight
    1202.6  g/mol
    InChI Key
    QEKLELUAISGHEL-CGLBZJNRSA-N
    FDA UNII
    D4EJ3HCY2A
    structural analog of cyclosporin A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S,34R)-30-ethyl-34-[(E,2R)-hex-4-en-2-yl]-4,7,10,12,15,19,25,28-octamethyl-33-(methylamino)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
    2.1.2 InChI
    InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52-50(63-18)56(78)66-43(26-2)58(80)68(19)33-48(74)69(20)44(29-34(3)4)55(77)67-49(38(11)12)61(83)70(21)45(30-35(5)6)54(76)64-41(16)53(75)65-42(17)57(79)71(22)46(31-36(7)8)59(81)72(23)47(32-37(9)10)60(82)73(24)51(39(13)14)62(84)85-52/h25,27,34-47,49-52,63H,26,28-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
    2.1.3 InChI Key
    QEKLELUAISGHEL-CGLBZJNRSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    D4EJ3HCY2A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 59865-16-6

    2. D4ej3hcy2a

    3. Refchem:149242

    4. 806-473-7

    5. Iso Cyclosporin A

    6. (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s,34r)-30-ethyl-34-[(e,2r)-hex-4-en-2-yl]-4,7,10,12,15,19,25,28-octamethyl-33-(methylamino)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

    7. Cyclosporin A Isomer

    8. Orb1705972

    9. Chembl4560592

    10. Glxc-10772

    11. Ciclosporin Impurity C [ep Impurity]

    12. Hy-129072

    13. Cs-0103449

    14. [2s-(2r*,3s*,4s*,6e)]-n-[3-hydroxy-4-methyl-2-(methylamino)-1-oxo-6-octenyl]-l-alpha-aminobutyryl-n-methylglycyl-n-methyl-l-leucyl-l-valyl-n-methyl-l-leucyl-l-alanyl-d-alanyl-n-methyl-l-leucyl-n-methyl-l-leucyl-n-methyl-l-valine Theta;1-lactone

    15. L-valine, (2s,3r,4r,6e)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl-(2s)-2-aminobutanoyl-n-methylglycyl-n-methyl-l-leucyl-l-valyl-n-methyl-l-leucyl-l-alanyl-d-alanyl-n-methyl-l-leucyl-n-methyl-l-leucyl-n-methyl-, (11-->1)-lactone

    16. O3.1,11-anhydro[(2s,3r,4r,6e)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl-(2s)-2-aminobutanoyl-n-methylglycyl-n-methyl-l-leucyl-l-valyl-n-methyl-l-leucyl-l-alanyl-d-alanyl-n-methyl-l-leucyl-n-methyl-l-leucyl-n-methyl-l-valine]

    2.4 Create Date
    2015-12-18
    3 Chemical and Physical Properties
    Molecular Weight 1202.6 g/mol
    Molecular Formula C62H111N11O12
    XLogP37.6
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count15
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area277
    Heavy Atom Count85
    Formal Charge0
    Complexity2310
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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