11beta-Hydroxyandrost-4-ene-3,17-dione (CHEM036236)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 07:20:07 UTC
Update Date2016-11-09 01:21:27 UTC
Accession NumberCHEM036236
Identification
Common Name11beta-Hydroxyandrost-4-ene-3,17-dione
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
11-HydroxyandrostenedioneMeSH
11 beta-HydroxyandrostenedioneMeSH
11-Hydroxyandrostenedione, (9beta,10alpha,11beta)-isomerMeSH
11-Hydroxyandrostenedione, (9beta,10alpha,11alpha)-isomerMeSH
11-Hydroxy-4-androstene-3,17-dioneMeSH
11-Hydroxyandrostenedione, (11alpha)-isomerMeSH
11-Hydroxyandrostenedione, (11beta)-isomerMeSH
11beta-Hydroxy-4-androstene-3,17-dioneChEBI
4-Androsten-11beta-ol-3,17-dioneChEBI
Androst-4-ene-3,17-dione-11beta-olChEBI
11b-Hydroxy-4-androstene-3,17-dioneGenerator
11β-hydroxy-4-androstene-3,17-dioneGenerator
4-Androsten-11b-ol-3,17-dioneGenerator
4-Androsten-11β-ol-3,17-dioneGenerator
Androst-4-ene-3,17-dione-11b-olGenerator
Androst-4-ene-3,17-dione-11β-olGenerator
11beta-Hydroxyandrost-4-ene-3,17-dioneHMDB
11b-Hydroxyandrost-4-ene-3,17-dioneGenerator
11Β-hydroxyandrost-4-ene-3,17-dioneGenerator
Chemical FormulaC19H26O3
Average Molecular Mass302.408 g/mol
Monoisotopic Mass302.188 g/mol
CAS Registry Number382-44-5
IUPAC Name(1S,2R,10S,11S,15S,17S)-17-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-dione
Traditional Name4-androsten-11β-ol-3,17-dione
SMILES[H][C@@]12CCC(=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
InChI IdentifierInChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1
InChI KeyWSCUHXPGYUMQEX-KCZNZURUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassAndrostane steroids
Direct ParentAndrogens and derivatives
Alternative Parents
Substituents
  • Androgen-skeleton
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • 11-hydroxysteroid
  • 11-alpha-hydroxysteroid
  • Oxosteroid
  • 17-oxosteroid
  • Hydroxysteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • 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 Solubility0.082 g/LALOGPS
logP2ALOGPS
logP2.62ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity85.2 m³·mol⁻¹ChemAxon
Polarizability34 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (2 MEOX; 1 TMS)splash10-004l-3910000000-864596355d4bd5bc57ebSpectrum
GC-MSGC-MS Spectrum - GC-MS (2 MEOX; 1 TMS)splash10-004l-3910000000-c46c82c8cd1520de758aSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-004l-3910000000-864596355d4bd5bc57ebSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-004l-3910000000-c46c82c8cd1520de758aSpectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0006-1910000000-28fc2933c916fa6c0498Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-052g-3900000000-7248d2399f8c011fde60Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-002f-1910000000-5225746504a97a171253Spectrum
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0006-2910000000-134e010b3748f246dfb3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0c00-0690000000-fdef84fb9f873beec493Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0002-2229000000-d8ccf3de158d93d50f86Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00dj-0940000000-946973357b1a9dbd0bacSpectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00ea-0910000000-10e08335de9f95237f96Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0595000000-0dd9f29b5ea851a1cff3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-5542fe740097968c91c8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0595000000-46960347771913b91e95Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00dj-0940000000-d00022ddcd9d56f625c3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-05di-0900000000-035e75c0f4f4fd4f802bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-05di-0900000000-45d09701cee72610e788Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-00ea-0910000000-3ce8e2ffdd3a77c6023eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f79-0094000000-056565c94e82d149c42bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kw0-0190000000-2cc4873310eff9287032Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-3390000000-a6f85689c2880fe5404bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0029000000-4dba45b5e06401595fb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0069000000-cf44b11813cdb2dd6a4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-2090000000-8efa9e28fb744da40fe8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-4360bacaf95498925fe5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-9d8b0b7e4c813a488c72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gi4-3191000000-a3a8e2d4187809cf55c9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0019000000-a31baae7fa83b1a9cb20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0191000000-e129764a182242d099d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08gu-6940000000-d47ec13939e42c246ba8Spectrum
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 ID5442265
ChEBI IDNot Available
PubChem Compound ID7092795
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available