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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

Isocyclosporin A

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 Formula	C₆₂H₁₁₁N₁₁O₁₂
Molecular Weight	1202.6 g/mol
XLogP3	7.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	15
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	277
Heavy Atom Count	85
Formal Charge	0
Complexity	2310
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Isocyclosporin A

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