3-oxo-4-azaandrost-5-ene-17β-carboxylic acid (CHEM044836)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:36:49 UTC
Update Date2016-11-09 01:23:13 UTC
Accession NumberCHEM044836
Identification
Common Name3-oxo-4-azaandrost-5-ene-17β-carboxylic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC19H27NO3
Average Molecular Mass317.429 g/mol
Monoisotopic Mass317.199 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,2R,10S,11S,15S)-5-hydroxy-2,15-dimethyl-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-14-carboxylic acid
Traditional Name(1R,2R,10S,11S,15S)-5-hydroxy-2,15-dimethyl-6-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-14-carboxylic acid
SMILES[H]C1(CC[C@@]2([H])[C@]3([H])CC=C4N=C(O)CC[C@]4(C)[C@]3([H])CC[C@]12C)C(O)=O
InChI IdentifierInChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h6,11-14H,3-5,7-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13+,14?,18-,19+/m0/s1
InChI KeyWNUUCDPRBZUXGL-QWHDWRNUSA-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
  • 20-hydroxysteroid
  • Androgen-skeleton
  • 3-oxo-4-azasteroid
  • Oxosteroid
  • Hydroxysteroid
  • 3-oxosteroid
  • Azasteroid
  • 4-azasteroid
  • Piperidinone
  • Delta-lactam
  • Piperidine
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility0.032 g/LALOGPS
logP3ALOGPS
logP2ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)6.49ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.59 m³·mol⁻¹ChemAxon
Polarizability35.11 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, Positivesplash10-0uxr-0039000000-7eb8d5ea90e851f6ad5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0395000000-2a16886ba7d31409a00bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pi3-3960000000-8a291fd456e258e0dd09Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0059000000-ea4adf049b682e5bb58aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-1093000000-f9e52c6fa308791fa12eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8090000000-5f11c6e890adb59496a5Spectrum
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 ID57494971
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available