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CHEBI:177512 - Sagopilone

ChEBI IDCHEBI:177512
ChEBI NameSagopilone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H41NO6S
Net Charge0
Average Mass543.726
Monoisotopic Mass543.26546
SMILES[H][C@]12C[C@@H](c3ccc4sc(C)nc4c3)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](CC=C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2
InChIInChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,24-,25-,27-,30+/m0/s1
InChIKeyBFZKMNSQCNVFGM-UCEYFQQTSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Sagopilone (CHEBI:177512) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Manual XrefsDatabases
DB12391DrugBank
D09721KEGG DRUG
9459163ChemSpider
Registry NumbersSources
CAS:305841-29-6ChemIDplus