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CHEBI:175175 - 3b-Hydroxydesogestrel

ChEBI IDCHEBI:175175
ChEBI Name3b-Hydroxydesogestrel
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H30O2
Net Charge0
Average Mass326.480
Monoisotopic Mass326.22458
SMILES[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)CC(=C)[C@@]1([H])[C@@]2([H])CCC2=C[C@@H](O)CC[C@@]21[H]
InChIInChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyZMLDTNLDYRJTAZ-GDLCRWSOSA-N
ChEBI Ontology
Outgoing Relation(s)
3b-Hydroxydesogestrel (CHEBI:175175) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
(3S,8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Manual XrefsDatabases
8034247ChemSpider
HMDB0060756HMDB
Registry NumbersSources
CAS:70805-85-5ChemIDplus