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CHEBI:53777 - aliskiren fumarate

ChEBI IDCHEBI:53777
ChEBI Namealiskiren fumarate
Stars
DefinitionThe hemifumarate salt of aliskiren.
Last Modified9 December 2009
SubmitterSteve
DownloadsMolfile
Formula2C30H53N3O6.C4H4O4
Net Charge0
Average Mass1219.610
Monoisotopic Mass1218.79783
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1
InChIKeyKLRSDBSKUSSCGU-KRQUFFFQSA-N
Roles Classification
Application:
antihypertensive agent  Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
ChEBI Ontology
Outgoing Relation(s)
aliskiren fumarate (CHEBI:53777) has part aliskiren (CHEBI:601027)
aliskiren fumarate (CHEBI:53777) has role antihypertensive agent (CHEBI:35674)
aliskiren fumarate (CHEBI:53777) is a fumarate salt (CHEBI:50921)
IUPAC Name 
bis{(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide} (2E)-but-2-enedioate
Synonym  Source
Aliskiren hemifumarateChemIDplus
Manual XrefsDatabases
D06412KEGG DRUG
DB01258DrugBank
Registry NumbersSources
Beilstein:8750478Beilstein
CAS:173334-58-2KEGG DRUG
CAS:173334-58-2ChemIDplus