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    (Melle-4)cyclosporin

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    2D Structure
    Also known as: Nim811, 143205-42-9, Sdz-nim-811, Nim-811, Sdz nim811, Nim 811
    Molecular Formula
    C62H111N11O12
    Molecular Weight
    1202.6  g/mol
    InChI Key
    RPJPZDVUUKWPGT-FOIHOXPVSA-N
    FDA UNII
    96262S4I14
    a non-immunosuppressive 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)-24-[(2S)-butan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
    2.1.2 InChI
    InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1
    2.1.3 InChI Key
    RPJPZDVUUKWPGT-FOIHOXPVSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    96262S4I14
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 9-(n-methylisoleucine)cyclosporin A

    2. 9-(n-methyl-l-isoleucine)-cyclosporin A

    3. Nim-811

    4. Nim 811

    5. Nim811

    2.3.2 Depositor-Supplied Synonyms

    1. Nim811

    2. 143205-42-9

    3. Sdz-nim-811

    4. Nim-811

    5. Sdz Nim811

    6. Nim 811

    7. 9-(n-methyl-l-isoleucine)-cyclosporin A

    8. Cyclosporin A, 9-(n-methyl-l-isoleucine)-

    9. 96262s4i14

    10. Dtxsid70904006

    11. (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-24-[(2s)-butan-2-yl]-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

    12. Sdz-nim811

    13. (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-24-((2s)-butan-2-yl)-30-ethyl-33-((e,1r,2r)-1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

    14. 9-(n-methylisoleucine)cyclosporin A

    15. Refchem:70145

    16. Dtxcid701331932

    17. Chembl1688529

    18. Sdz Nim 811

    19. (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-24-[(1s)-1-methylpropyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

    20. Unii-96262s4i14

    21. [meile]4-csa

    22. [meile]4-ciclosporin

    23. [meile]4-cyclosporin

    24. 9-(n-methyl-l-isoleucine)cyclosporin A

    25. [n-meile4]-cyclosporin

    26. [me-ile-4]cyclosporin A

    27. Orb1709023

    28. Schembl14670015

    29. Glxc-22186

    30. Hy-p0025

    31. Bdbm50339126

    32. Mfcd00912625

    33. Sdz Nim811; (melle-4)cyclosporin

    34. Akos040733857

    35. Cs-8062

    36. Db13068

    37. Da-76186

    38. Ms-32042

    39. G12868

    40. Q6954330

    41. (3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-24-sec-butyl-30-ethyl-33-((1r,2r)-1-hydroxy-2-methylhex-4-enyl)-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone

    2.4 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 1202.6 g/mol
    Molecular Formula C62H111N11O12
    XLogP37.5
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count15
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area279
    Heavy Atom Count85
    Formal Charge0
    Complexity2330
    Isotope Atom Count0
    Defined Atom Stereocenter Count13
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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