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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

(Melle-4)cyclosporin

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 Formula	C₆₂H₁₁₁N₁₁O₁₂
Molecular Weight	1202.6 g/mol
XLogP3	7.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	15
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	279
Heavy Atom Count	85
Formal Charge	0
Complexity	2330
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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