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CHEBI:188804 - Telapristone acetate

ChEBI IDCHEBI:188804
ChEBI NameTelapristone acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H39NO5
Net Charge0
Average Mass505.655
Monoisotopic Mass505.28282
SMILES[H][C@@]12CC[C@](OC(C)=O)(C(=O)COC)[C@@]1(C)C[C@H](c1ccc(N(C)C)cc1)C1=C3CCC(=O)C=C3CC[C@]12[H]
InChIInChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1
InChIKeyJVBGZFRPTRKSBB-MJBQOYBXSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
Telapristone acetate (CHEBI:188804) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Manual XrefsDatabases
7981950ChemSpider
D09972KEGG DRUG
DB05253DrugBank
Registry NumbersSources
CAS:198414-31-2ChemIDplus