ContaminantDB: Canrenoate potassium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:15:09 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018432

Identification

Common Name

Canrenoate potassium

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium canrenoate	Kegg
Soldactone	Kegg
Potassium canrenoic acid	Generator
Potassium 3-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-6,8-dien-14-yl]propanoic acid	Generator
CANRENOic acid potassium	Generator
Acid, canrenoic	MeSH
Canrenoic acid	MeSH
Kalium-can.-ratiopharm	MeSH
17 Hydroxy 3 oxo 17alpha pregna 4,6 diene 21 carboxylic acid	MeSH
Acid, 17-hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic	MeSH
Pfizer brand OF canrenoate potassium	MeSH
Soludactone	MeSH
Boehringer mannheim brand OF canrenoate potassium	MeSH
Spiroctan	MeSH
17-Hydroxy-3-oxo-17alpha-pregna-4,6-diene-21-carboxylic acid	MeSH
Canrenoate, potassium	MeSH
Ratiopharm brand OF canrenoate potassium	MeSH
Potassium 3-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]propanoic acid	Generator

Chemical Formula

C₂₂H₂₉KO₄

Average Molecular Mass

396.562 g/mol

Monoisotopic Mass

396.170 g/mol

CAS Registry Number

2181-04-6

IUPAC Name

potassium 3-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]propanoate

Traditional Name

potassium canrenoate

SMILES

[K+].[H][C@@]12CC[C@@](O)(CCC([O-])=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/q;+1/p-1/t16-,17+,18+,20+,21+,22-;/m1./s1

InChI Key

JTZQCHFUGHIPDF-RYVBEKKQSA-M

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

Substituents

Androgen-skeleton
Steroid acid
3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Carboxylic acid salt
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Organic alkali metal salt
Carboxylic acid
Carboxylic acid derivative
Organic potassium salt
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organic salt
Organic zwitterion
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.93	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.81 m³·mol⁻¹	ChemAxon
Polarizability	39.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0097-0019000000-20899190a10db6c059aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01we-0098000000-c14936a2341b72ea86f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0012-0192000000-8e96536a0cc1c236d41d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-0dcac2f0ac8620605334	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0019000000-04f093de5fee1b07b418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052p-3097000000-3f3bd293babed94e14df	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT001874

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

656614

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Canrenoate potassium (CHEM018432)

Structure for CHEM018432: Canrenoate potassium