Testosterone decanoate (CHEM018822)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:33:57 UTC
Update Date2016-11-09 01:15:52 UTC
Accession NumberCHEM018822
Identification
Common NameTestosterone decanoate
ClassSmall Molecule
DescriptionTestosterone decanoate (BAN) is an androgen and anabolic steroid and a testosterone ester. It is or has been a component of Sustanon, along with testosterone propionate, testosterone phenylpropionate, and testosterone isocaproate. Testosterone decanoate has been investigated as a potential long-acting injectable male contraceptive.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
17beta-Hydroxyandrost-4-en-3-one decanoateKegg
Testosterone 17beta-decanoateKegg
TestocapsKegg
17b-Hydroxyandrost-4-en-3-one decanoateGenerator
17b-Hydroxyandrost-4-en-3-one decanoic acidGenerator
17beta-Hydroxyandrost-4-en-3-one decanoic acidGenerator
17Β-hydroxyandrost-4-en-3-one decanoateGenerator
17Β-hydroxyandrost-4-en-3-one decanoic acidGenerator
Testosterone 17b-decanoateGenerator
Testosterone 17b-decanoic acidGenerator
Testosterone 17beta-decanoic acidGenerator
Testosterone 17β-decanoateGenerator
Testosterone 17β-decanoic acidGenerator
Testosterone decanoic acidGenerator
[(8R,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoic acidGenerator
Testosterone decanoateMeSH
(1S,2R,10R,11S,14S,15S)-2,15-Dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl decanoic acidGenerator
Chemical FormulaC29H46O3
Average Molecular Mass442.684 g/mol
Monoisotopic Mass442.345 g/mol
CAS Registry Number5721-91-5
IUPAC Name(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl decanoate
Traditional Nametestosterone decanoate
SMILES[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCC
InChI IdentifierInChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1
InChI KeyLBERVHLCXUMDOT-MPZZESAYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentSteroid esters
Alternative Parents
Substituents
  • Steroid ester
  • Androgen-skeleton
  • Androstane-skeleton
  • 3-oxosteroid
  • 3-oxo-delta-4-steroid
  • Oxosteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Ketone
  • Carboxylic acid ester
  • Cyclic ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.00011 g/LALOGPS
logP6.3ALOGPS
logP7.62ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity130.42 m³·mol⁻¹ChemAxon
Polarizability55.14 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0660900000-6112d8ebe2d9d9d039bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-2980100000-b4ef994757446a1851e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053f-5490000000-154c40247bea21f23cc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0240900000-ed190dea801d22150963Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0491300000-2e8a6d3b1a275cd57663Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059l-2190000000-3bef7dc11b1f91acf3f6Spectrum
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 LinkTestosterone decanoate
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID155143
Kegg Compound IDC14607
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available