EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:180971 - [(8S,11R,13S,14S,17S)-17-Acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

ChEBI IDCHEBI:180971
ChEBI Name[(8S,11R,13S,14S,17S)-17-Acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H37NO4
Net Charge0
Average Mass475.629
Monoisotopic Mass475.27226
SMILES[H][C@@]12CC[C@@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](c1ccc(N(C)C)cc1)C1=C3CCC(=O)C=C3CC[C@]12[H]
InChIInChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30+/m0/s1
InChIKeyOOLLAFOLCSJHRE-ONBAZCQBSA-N
ChEBI Ontology
Outgoing Relation(s)
[(8S,11R,13S,14S,17S)-17-Acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CHEBI:180971) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(8S,11R,13S,14S,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Manual XrefsDatabases
29314977ChemSpider
LSM-45584LINCS