EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:79761 - 17β-hydroxy-2α,17-dimethylestr-4-en-3-one

ChEBI IDCHEBI:79761
ChEBI Name17β-hydroxy-2α,17-dimethylestr-4-en-3-one
Stars
ASCII Name17beta-hydroxy-2alpha,17-dimethylestr-4-en-3-one
DefinitionA 3-oxo Δ4-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a β-hydroxy group at position 17.
Last Modified3 March 2015
DownloadsMolfile
FormulaC20H30O2
Net Charge0
Average Mass302.458
Monoisotopic Mass302.22458
SMILES[H][C@@]12CCC3=CC(=O)[C@H](C)C[C@]3([H])[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O
InChIInChI=1S/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1
InChIKeyJQIGNJUHWXILBM-OHLKBTDQSA-N
ChEBI Ontology
Outgoing Relation(s)
17β-hydroxy-2α,17-dimethylestr-4-en-3-one (CHEBI:79761) has parent hydride estrane (CHEBI:23966)
17β-hydroxy-2α,17-dimethylestr-4-en-3-one (CHEBI:79761) is a 17β-hydroxy steroid (CHEBI:35343)
17β-hydroxy-2α,17-dimethylestr-4-en-3-one (CHEBI:79761) is a 3-oxo-Δ4 steroid (CHEBI:47909)
IUPAC Name 
17β-hydroxy-2α,17-dimethylestr-4-en-3-one
Synonym  Source
2alpha,17-Dimethyl-19-nortestosteroneKEGG COMPOUND
Manual XrefsDatabases
C15259KEGG COMPOUND
Registry NumbersSources
Reaxys:6218773Reaxys
CAS:1093-99-8ChemIDplus