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CHEBI:201676 - Isocyclosporin A

ChEBI IDCHEBI:201676
ChEBI NameIsocyclosporin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC62H111N11O12
Net Charge0
Average Mass1202.635
Monoisotopic Mass1201.84137
SMILESCC=CCC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(CC)NC(=O)C1NC
InChIInChI=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)
InChIKeyQEKLELUAISGHEL-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Isocyclosporin A (CHEBI:201676) is a cyclodepsipeptide (CHEBI:35213)
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
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