3beta-Acetoxy-5-pregnene-20-one (CHEM020159)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:51:30 UTC
Update Date2016-10-28 10:03:11 UTC
Accession NumberCHEM020159
Identification
Common Name3beta-Acetoxy-5-pregnene-20-one
ClassSmall Molecule
Description
Contaminant Sources
  • Cosmetic Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3beta-Hydroxypregn-5-en-20-one acetateKegg
3b-Hydroxypregn-5-en-20-one acetateGenerator
3b-Hydroxypregn-5-en-20-one acetic acidGenerator
3beta-Hydroxypregn-5-en-20-one acetic acidGenerator
3Β-hydroxypregn-5-en-20-one acetateGenerator
3Β-hydroxypregn-5-en-20-one acetic acidGenerator
PREGNENOLONE acetic acidGenerator
[(3S,8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetic acidGenerator
(1S,2R,5S,10S,11S,14S,15S)-14-Acetyl-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl acetic acidGenerator
Chemical FormulaC23H34O3
Average Molecular Mass358.522 g/mol
Monoisotopic Mass358.251 g/mol
CAS Registry Number1778-02-5
IUPAC Name(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate
Traditional Namepregnenolone acetate
SMILES[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)C(C)=O
InChI IdentifierInChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1
InChI KeyCRRKVZVYZQXICQ-RJJCNJEVSA-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
  • Pregnane-skeleton
  • Steroid ester
  • 20-oxosteroid
  • Oxosteroid
  • Delta-5-steroid
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility0.0019 g/LALOGPS
logP4.51ALOGPS
logP4.02ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)19.4ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity102.91 m³·mol⁻¹ChemAxon
Polarizability42.48 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a4i-2910100000-9e9ea71aec1590d8212aSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0ac0-2920000000-91a0ffc83303872589c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0029000000-9e6f17177f5587291d5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05mk-0295000000-b0265f7bef1657c0d3f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05tf-1291000000-2f6fe8b908811ac06f6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000000-ddf52e7b8176aa6c5bb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-2029000000-7c73f0bfe2b50c76ee30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0592-5093000000-be0456014b3c4d54c9aaSpectrum
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 IDDBSALT002259
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 ID2723722
Kegg Compound IDC14658
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available