(2B,3a,5a,16b,17b)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane(9CI) (CED0140740)

Record Information
Version1.0
Creation Date2026-03-26 19:35:37 UTC
Update Date2026-08-22 09:21:25 UTC
Accession NumberCHEM056199
Identification
Common Name(2B,3a,5a,16b,17b)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane(9CI)
ClassSmall Molecule
Description
(2B,3a,5a,16b,17b)-17-acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane(9CI) belongs to the steroid esters, a subclass of steroids and steroid derivatives within the organic compounds. This compound has the chemical formula C29H48N2O4 and an average molecular weight of 488.71 g/mol. The substance is found in or released from 19 recorded sources. Within aquatic systems and sediments, it is detected in freshwater, seawater, groundwater, and surface water. It is present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sectors of wastewater, sanitation, and biosolids, it appears in wastewater, unspecified wastewater, mine wastewater, and wastewater treatment effluent. The compound is also associated with appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. Furthermore, it is found in marine, shipping, and aquaculture sources, such as bilge water and ballast water, as well as in agriculture and land management via irrigation water, along with two additional sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC29H48N2O4
Average Molecular Mass488.713 g/mol
Monoisotopic Mass488.361 g/mol
CAS Registry Number119302-24-8
IUPAC NameNot Available
Traditional NameNot Available
SMILES[H][C@@]12C[C@@H]([C@H](OC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)[C@H](C[C@]12C)N1CCOCC1)N1CCCC1
InChI IdentifierInChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3
InChI KeyYBZSVMDKHBRYNB-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
694.0Log mg/kg[390:1200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)34.7208
Click to view 3D structureEukaryotic initiation factor 4A-IP60843Mus musculusPredicted (SEA)0.155698
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)20.9414
Click to view 3D structureCycloartenol-C-24-methyltransferaseQ9LM02Arabidopsis thalianaPredicted (SEA)2.02408
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)59.7882
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)22.6541
Click to view 3D structureCMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 2Q11205Rattus norvegicusPredicted (SEA)13.3122
Click to view 3D structureGamma-aminobutyric acid type B receptor subunit 1Q9Z0U4Rattus norvegicusPredicted (SEA)7.39568
Click to view 3D structureNeurogenic locus notch homolog protein 1Q01705Mus musculusPredicted (SEA)0.778492
Click to view 3D structureGlucose-6-phosphate 1-dehydrogenaseQ9GRG7Trypanosoma bruceiPredicted (SEA)14.7135
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)88.4367
Glucose-6-phosphate 1-dehydrogenase structureClick to view 3D structureGlucose-6-phosphate 1-dehydrogenaseP11413HumansPredicted (SEA)10.3539
Click to view 3D structureAndrogen receptorP19091Mus musculusPredicted (SEA)37.9904
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)2457.7
Click to view 3D structurePotassium-transporting ATPase alpha chain 2P54707HumansPredicted (SEA)5.44945
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)524.081
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)995.458
E3 ubiquitin-protein ligase ZFP91 structureClick to view 3D structureE3 ubiquitin-protein ligase ZFP91Q96JP5HumansPredicted (SEA)8.32987
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)560.982
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)41.1044
Click to view 3D structureNuclear receptor subfamily 1 group I member 3O35627Mus musculusPredicted (SEA)11.0546
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)451.37
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)835.945
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)3095.21
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)2475.37
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available