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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one
ChEBI ID CHEBI:231594
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C21H28O2
Net Charge 0
Average Mass 312.453
Monoisotopic Mass 312.20893
InChI InChI=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
InChIKey WWYNJERNGUHSAO-UHFFFAOYSA-N
SMILES CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C
ChEBI Ontology
Outgoing 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 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 Sources
13-ethyl-17-ethynyl-17-hydroxy-4-gonen-3-one ChEBI
13-ethyl-17-ethynyl-17-hydroxygon-4-en-3-one ChEBI
Last Modified
13 June 2024
General Comment
2024-06-13 Please note that this is the entry for material with unspecified stereochemistry. There are separate entries for the racemate (norgestrel) and its individual enantiomers (dextronorgestrel and levonorgestrel).