Flurogestone acetate (CHEM018831)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:34:19 UTC
Update Date2016-11-09 01:15:52 UTC
Accession NumberCHEM018831
Identification
Common NameFlurogestone acetate
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
9alpha-Fluoro-11-hydroxy,17alpha-acetoxyprogesteroneKegg
9-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione 17-acetateKegg
9a-Fluoro-11-hydroxy,17a-acetoxyprogesteroneGenerator
9Α-fluoro-11-hydroxy,17α-acetoxyprogesteroneGenerator
9-Fluoro-11b,17-dihydroxypregn-4-ene-3,20-dione 17-acetateGenerator
9-Fluoro-11b,17-dihydroxypregn-4-ene-3,20-dione 17-acetic acidGenerator
9-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione 17-acetic acidGenerator
9-Fluoro-11β,17-dihydroxypregn-4-ene-3,20-dione 17-acetateGenerator
9-Fluoro-11β,17-dihydroxypregn-4-ene-3,20-dione 17-acetic acidGenerator
FLUROGESTONE acetic acidGenerator
17 beta Acetoxy 9 fluoro 11 beta hydroxyprogesteroneMeSH
17 beta-Acetoxy-9-fluoro-11 beta-hydroxyprogesteroneMeSH
CronoloneMeSH
Acetate, flugestoneMeSH
Acetate, fluorogestoneMeSH
Acetate, flurogestoneMeSH
FlurogestoneMeSH
Fluorogestone acetateMeSH
beta-Hydroxyprogesterone, 17 beta-acetoxy-9-fluoro-11MeSH
FlugestoneMeSH
beta-Acetoxy-9-fluoro-11 beta-hydroxyprogesterone, 17MeSH
Flugestone acetateMeSH
[(8S,9R,10S,11S,13S,14S,17R)-17-Acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetic acidGenerator
Flurogestone acetateMeSH
(1R,2S,10S,11S,14R,15S,17S)-14-Acetyl-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetic acidGenerator
Chemical FormulaC23H31FO5
Average Molecular Mass406.494 g/mol
Monoisotopic Mass406.216 g/mol
CAS Registry Number2529-45-5
IUPAC Name(1R,2S,10S,11S,14R,15S,17S)-14-acetyl-1-fluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl acetate
Traditional Namefluorogestone acetate
SMILES[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C
InChI IdentifierInChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1
InChI KeyJKQQZJHNUVDHKP-FQJIPJFPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentGluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
Substituents
  • Progestogin-skeleton
  • Steroid ester
  • 20-oxosteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • 11-hydroxysteroid
  • 11-beta-hydroxysteroid
  • Oxosteroid
  • 9-halo-steroid
  • Halo-steroid
  • Hydroxysteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Alpha-acyloxy ketone
  • Cyclic alcohol
  • Carboxylic acid ester
  • Cyclic ketone
  • Fluorohydrin
  • Secondary alcohol
  • Halohydrin
  • Ketone
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organofluoride
  • Alkyl fluoride
  • Organohalogen compound
  • Alkyl halide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP2.45ALOGPS
logP2.58ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.65ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity104.38 m³·mol⁻¹ChemAxon
Polarizability42.82 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0009300000-2b6de1334a7c3f4aae22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mt-0139000000-1c0f3407a7fd4c802610Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-0391000000-ef351b249c4d1ecdbe3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2008900000-ac5ab40330431279c862Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bta-1009100000-208a13ceca3413b2ca42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7019000000-8218abe883362ad88dfaSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID10476437
Kegg Compound IDC15432
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available