CHEBI:201676 - Isocyclosporin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Isocyclosporin A
ChEBI ID CHEBI:201676
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C62H111N11O12
Net Charge 0
Average Mass 1202.635
Monoisotopic Mass 1201.84137
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)
InChIKey QEKLELUAISGHEL-UHFFFAOYSA-N
SMILES O=C1OC(C(NC)C(=O)NC(C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C)C(C(NC(C(NC(C(N(C(C(N(C(C(N(C1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)CC(C)C)C)C)CC)C(CC=CC)C
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 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
Manual Xref Database
24534118 ChemSpider
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