20,20-Ethylenedioxy-17-hydroxy-1,4,6-pregnatrien-3-one (CHEM043256)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:46:09 UTC
Update Date2016-11-09 01:22:53 UTC
Accession NumberCHEM043256
Identification
Common Name20,20-Ethylenedioxy-17-hydroxy-1,4,6-pregnatrien-3-one
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC23H30O4
Average Molecular Mass370.489 g/mol
Monoisotopic Mass370.214 g/mol
CAS Registry Number93771-36-9
IUPAC Name(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one
Traditional Name(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one
SMILES[H][C@@]12CC[C@](O)(C3(C)OCCO3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C
InChI IdentifierInChI=1S/C23H30O4/c1-20-9-6-16(24)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-23(21,25)22(3)26-12-13-27-22/h4-6,9,14,17-19,25H,7-8,10-13H2,1-3H3/t17-,18+,19+,20+,21+,23-/m1/s1
InChI KeyBJXCYYNRXOKYPB-ZFBQMQJZSA-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
  • 17-hydroxysteroid
  • Oxosteroid
  • Hydroxysteroid
  • 3-oxosteroid
  • 3-oxo-delta-1,4-steroid
  • Delta-1,4-steroid
  • Ketal
  • Tertiary alcohol
  • Cyclic alcohol
  • Meta-dioxolane
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.012 g/LALOGPS
logP2.91ALOGPS
logP3.23ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.65ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity106.41 m³·mol⁻¹ChemAxon
Polarizability41.35 ųChemAxon
Number of Rings5ChemAxon
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, Negativesplash10-014i-0019000000-287c9af27c14fdaee66eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1019000000-6d1b6551d5ef0c6e7dfdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1096000000-9cad6dbdd1869c9ce301Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-1059000000-4efd75d2d2a4607e2842Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kou-0389000000-dcf6144dc9c98ae350f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n4-1090000000-d63667c68b912b3d36e7Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available