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CHEBI:59900 - caspofungin acetate

ChEBI IDCHEBI:59900
ChEBI Namecaspofungin acetate
Stars
DefinitionThe diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy.
Last Modified23 July 2015
SubmitterGareth Owen
DownloadsMolfile
Formula2C2H4O2.C52H88N10O15
Net Charge0
Average Mass1213.435
Monoisotopic Mass1212.68532
SMILESCC(=O)O.CC(=O)O.[H][C@@]12C[C@@H](O)CN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@]([H])(NC(=O)CCCCCCCCC(C)CC(C)CC)C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]1[C@@H](O)CCN1C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c1ccc(O)cc1)NC2=O
InChIInChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
InChIKeyOGUJBRYAAJYXQP-LLXMLGLCSA-N
Roles Classification
Biological Roles:
antifungal drug  Any antifungal agent used to prevent or treat fungal infections in humans or animals.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
Applications:
antiinfective agent  A substance used in the prophylaxis or therapy of infectious diseases.
antifungal drug  Any antifungal agent used to prevent or treat fungal infections in humans or animals.
ChEBI Ontology
Outgoing Relation(s)
caspofungin acetate (CHEBI:59900) has part caspofungin (CHEBI:474180)
caspofungin acetate (CHEBI:59900) has role antiinfective agent (CHEBI:35441)
caspofungin acetate (CHEBI:59900) is a acetate salt (CHEBI:59230)
caspofungin acetate (CHEBI:59900) is a antibiotic antifungal drug (CHEBI:87113)
IUPAC Name 
N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide diacetate
Synonyms  Source
caspofungin diacetateChEBI
1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0 diacetateChEBI
(4R,5S)-5-((2-aminoethyl)amino)-N2-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide diacetateChemIDplus
Manual XrefsDatabases
D02501KEGG DRUG
DB00520DrugBank
Registry NumbersSources
Beilstein:9184764Beilstein
CAS:179463-17-3KEGG DRUG
CAS:179463-17-3ChemIDplus