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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:10 -0600
Update Date	2016-09-13 16:35:36 -0600
Secondary Accession Numbers	ECMDB24084
Identification
Name:	Etiocholanedione
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xae649390> Close
Synonyms:	Value Source Etiocholane-3,17-dione ChEBI Etiocholanedione ChEBI (5b)-Androstane-3,17-dione HMDB 5b-Androstane-3,17-dione HMDB 5b-Androstanedione HMDB 5beta-Androstane-3,17-dione HMDB Etiochola-3,17-dione HMDB
Chemical Formula:
Weight:	Average: Not Available Monoisotopic: Not Available
InChI Key:	Not Available
InChI:	Not Available
CAS number:	Not Available
IUPAC Name:	(1S,2S,7R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-dione
Traditional IUPAC Name:	5-β-androstane-3,17-dione
SMILES:	Not Available
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.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Sub Class	Androstane steroids
Direct Parent	Androgens and derivatives
Alternative Parents	3-oxo-5-beta-steroids 17-oxosteroids Cyclic ketones Organic oxides Hydrocarbon derivatives
Substituents	Androgen-skeleton 3-oxo-5-beta-steroid Oxosteroid 17-oxosteroid 3-oxosteroid Cyclic ketone Ketone Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Aliphatic homopolycyclic compound
Molecular Framework	Aliphatic homopolycyclic compounds
External Descriptors	androstane-3,17-dione (CHEBI:16985 ) C19 steroids (androgens) and derivatives (C03772 ) Androstane and derivatives (C03772 ) C19 steroids (androgens) and derivatives (LMST02020058 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.0074 g/L ALOGPS logP 3.4 ALOGPS logP 3.97 ChemAxon logS -4.6 ALOGPS pKa (Strongest Acidic) 19.78 ChemAxon pKa (Strongest Basic) -7.1 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 34.14 Ų ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 82.78 m³·mol⁻¹ ChemAxon Polarizability 33.79 ų ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Not Available
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 16985 HMDB ID HMDB0003769 Pubchem Compound ID 440114 Kegg ID C03772 ChemSpider ID 389114 Wikipedia ID Etiocholanedione BioCyc ID Not Available