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Substance Name: ISA 247
RN: 515814-00-3
InChIKey: BICRTLVBTLFLRD-PTWUADNWSA-N

Molecular Formula

  • C63-H111-N11-O12

Molecular Weight

  • 1214.6349
 
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Names and Synonyms

Results Name

  • ISA 247

Synonyms

  • ISA-247
  • ISA247

Systematic Name

  • Cyclosporin A, 6-((2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-6,8-nonadienoic acid)-

Registry Numbers

CAS Registry Number

  • 515814-00-3

System Generated Number

  • 0515814003

Structure Descriptors

InChI

1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1

InChIKey

BICRTLVBTLFLRD-PTWUADNWSA-N

Smiles

CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C=C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C