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Cyclosporin A

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CATAPS59865133A
CAS59865-13-3
Structure
MDL NumberMFCD00274558
SynonymsPapilock Mini, Ramihyphin A, S-Neoral, Zinograf ME, 1,4,7,10,13,16,19,22,25,28,31-Undecaazacyclotritriacontane, cyclic peptide deriv., Cyclosporine A, NSC 290193, Sigmasporin Microoral, Consupren, OL 27-400, Cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl], Cyclo[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]-l-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-valyl], ciclosporin A, Arpimune ME, Cyclosporin, Antibiotic S 7481F1, Sang-35, Optimmune, Neoplanta, Imusporin, Ciclosporina Germed, Abrammune, Debio088, SDZ-OXL 400, Cicloral, Gengraf, Cipol N, Neoral,Ciclosporin, SangCyA, Cyclosporine, Equoral, Sandimmun Neoral, Sandimmune, CICPORAL, Cyclokat, Sandimmun, Restasis, Cicloral (antibiotic), Sandimmun Optoral, Sandimmune Neoral
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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
Molecular Weight1202.61
Molecular FormulaC62H111N11O12
Canonical SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](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
InChIInChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChI KeyPMATZTZNYRCHOR-CGLBZJNRSA-N
REAXYS Number3647785
Accurate Mass1201.8414
FormatNeat
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