17-Acetoxy-6-chloro-1 alpha-chloromethyl-4,6-pregnadiene-3,20-dione (CHEM043204)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:41:52 UTC
Update Date2016-11-09 01:22:53 UTC
Accession NumberCHEM043204
Identification
Common Name17-Acetoxy-6-chloro-1 alpha-chloromethyl-4,6-pregnadiene-3,20-dione
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
14-Acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-6,8-dien-14-yl acetic acidGenerator
14-Acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl acetic acidGenerator
Chemical FormulaC24H30Cl2O4
Average Molecular Mass453.400 g/mol
Monoisotopic Mass452.152 g/mol
CAS Registry Number17183-98-1
IUPAC Name14-acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate
Traditional Name14-acetyl-8-chloro-3-(chloromethyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl acetate
SMILESCC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)CC(CCl)C4(C)C3CCC12C)C(C)=O
InChI IdentifierInChI=1S/C24H30Cl2O4/c1-13(27)24(30-14(2)28)8-6-18-17-11-21(26)20-10-16(29)9-15(12-25)23(20,4)19(17)5-7-22(18,24)3/h10-11,15,17-19H,5-9,12H2,1-4H3
InChI KeyMFEGXCLQSLHLPH-UHFFFAOYSA-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
  • 20-oxosteroid
  • Steroid ester
  • 3-oxosteroid
  • 6-halo-steroid
  • Halo-steroid
  • Oxosteroid
  • Cyclohexenone
  • Alpha-acyloxy ketone
  • Cyclic ketone
  • Carboxylic acid ester
  • Ketone
  • Vinyl chloride
  • Haloalkene
  • Chloroalkene
  • Vinyl halide
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility0.00047 g/LALOGPS
logP4.25ALOGPS
logP4ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)17.81ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity118.54 m³·mol⁻¹ChemAxon
Polarizability47.83 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, Positivesplash10-0w29-0003900000-ae8a7897fd1f5b189855Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01rl-0009600000-3f698ee32794eafb9100Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3089100000-18765586724cdefff956Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-2000900000-a17f776ac88831e75e9fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3005900000-fcf755e420f4b47ae5efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9007100000-5dc55c9a04bc5f20f195Spectrum
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 ID17861823
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available