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Substance Name: Cyclosporin A, 5-(N-methyl-D-valine)-6-(threo-3-hydroxy-N-methyl-L-leucine)-
RN: 166733-03-5
InChIKey: ZWSDLBLNECTKMP-JZEAWIMVSA-N

Molecular Formula

  • C59-H107-N11-O12

Molecular Weight

  • 1162.5593
 
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Names and Synonyms

Synonym

  • (D-MeVal(11), L-MeLeu(3-OH)1)CsA

Systematic Name

  • Cyclosporin A, 5-(N-methyl-D-valine)-6-(threo-3-hydroxy-N-methyl-L-leucine)-

Registry Numbers

CAS Registry Number

  • 166733-03-5

System Generated Number

  • 0166733035

Structure Descriptors

InChI

1S/C59H107N11O12/c1-25-40-55(78)64(18)30-45(71)65(19)41(26-31(2)3)52(75)63-46(35(10)11)58(81)66(20)42(27-32(4)5)51(74)60-38(16)50(73)61-39(17)54(77)67(21)43(28-33(6)7)56(79)68(22)44(29-34(8)9)57(80)69(23)47(36(12)13)59(82)70(24)48(53(76)62-40)49(72)37(14)15/h31-44,46-49,72H,25-30H2,1-24H3,(H,60,74)(H,61,73)(H,62,76)(H,63,75)/t38-,39+,40-,41-,42-,43-,44-,46-,47+,48-,49+/m0/s1

InChIKey

ZWSDLBLNECTKMP-JZEAWIMVSA-N

Smiles

CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N1)[C@@H](C(C)C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C