EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:231594 - 17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one

ChEBI IDCHEBI:231594
ChEBI Name17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one
Stars
DefinitionA 3-oxo-Δ4 steroid that is gon-4-en-3-one that carries ethyl, hydroxy, and ethynyl groups at positions 13, 17 and 17, respectively.
Last Modified13 June 2024
SubmitterAdnan
DownloadsMolfile
FormulaC21H28O2
Net Charge0
Average Mass312.453
Monoisotopic Mass312.20893
SMILESC#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC
InChIInChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3
InChIKeyWWYNJERNGUHSAO-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one (CHEBI:231594) is a 17-hydroxy steroid (CHEBI:36838)
17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one (CHEBI:231594) is a 3-oxo-Δ4 steroid (CHEBI:47909)
17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one (CHEBI:231594) is a terminal acetylenic compound (CHEBI:73477)
Incoming Relation(s)
dextronorgestrel (CHEBI:50900) is a 17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one (CHEBI:231594)
levonorgestrel (CHEBI:6443) is a 17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one (CHEBI:231594)
IUPAC Name 
11a-ethyl-1-ethynyl-1-hydroxy-1,2,3,3a,3b,4,5,8,9,9a,9b,10,11,11a-tetradecahydro-7H-cyclopenta[a]phenanthren-7-one
Synonyms  Source
13-ethyl-17-ethynyl-17-hydroxygon-4-en-3-oneChEBI
13-ethyl-17-ethynyl-17-hydroxy-4-gonen-3-oneChEBI