(3 β, 5 α, 6β)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-one (CHEM044949)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:42:35 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044949
Identification
Common Name(3 β, 5 α, 6β)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-one
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC21H31BrO4
Average Molecular Mass427.379 g/mol
Monoisotopic Mass426.141 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,2R,10S,11S,15S)-7-bromo-8-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate
Traditional Name(1R,2R,10S,11S,15S)-7-bromo-8-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate
SMILES[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])CC([H])(O)C2(Br)CC([H])(CC[C@]12C)OC(C)=O
InChI IdentifierInChI=1S/C21H31BrO4/c1-12(23)26-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)24)14(16)10-18(25)21(20,22)11-13/h13-16,18,25H,4-11H2,1-3H3/t13?,14-,15-,16+,18?,19-,20+,21?/m0/s1
InChI KeyLWPBJOOGFJSAQQ-KGTVXTKJSA-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
  • Androstane-skeleton
  • Oxosteroid
  • 17-oxosteroid
  • Hydroxysteroid
  • 6-hydroxysteroid
  • Halo-steroid
  • 5-halo-steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Ketone
  • Halohydrin
  • Carboxylic acid ester
  • Bromohydrin
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organobromide
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl bromide
  • Alcohol
  • 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 Solubility0.0048 g/LALOGPS
logP4.04ALOGPS
logP3.44ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)13.93ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity101.84 m³·mol⁻¹ChemAxon
Polarizability42.61 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, Positivesplash10-056r-0006900000-21f8405ca0352879b2faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0699-1109100000-e1ef19055b7434f42621Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2209000000-0a8f18c6c1d65bc14bffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1005900000-33f325f91b1a7d6d724cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0arr-4009600000-5b8ec0c5fb567ecd797cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pwc-5009000000-452418301e9cc91e40f7Spectrum
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 ID57509104
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available