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95716-98-6 molecular structure
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potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-(methoxycarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate

ChemBase ID: 168102
Molecular Formular: C24H31KO7
Molecular Mass: 470.59704
Monoisotopic Mass: 470.17068501
SMILES and InChIs

SMILES:
C1CC(=O)C=C2[C@]1(C13[C@@H]([C@@H](C2)C(=O)OC)[C@H]2[C@](C[C@H]1O3)([C@@](CC2)(CCC(=O)[O-])O)C)C.[K+]
Canonical SMILES:
COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2(C23[C@@H]1[C@@H]1CC[C@@]([C@@]1(C)C[C@H]3O2)(O)CCC(=O)[O-])C.[K+]
InChI:
InChI=1S/C24H32O7.K/c1-21-7-4-14(25)10-13(21)11-15(20(28)30-3)19-16-5-8-23(29,9-6-18(26)27)22(16,2)12-17-24(19,21)31-17;/h10,15-17,19,29H,4-9,11-12H2,1-3H3,(H,26,27);/q;+1/p-1/t15-,16+,17-,19+,21+,22+,23-,24?;/m1./s1
InChIKey:
PRKXKJMKEHYPBV-NKAIHNAKSA-M

Cite this record

CBID:168102 http://www.chembase.cn/molecule-168102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-(methoxycarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate
IUPAC Traditional name
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-(methoxycarbonyl)-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate
Synonyms
(7α,11α,17α)-9,11-Epoxy-17-hydroxy-3-oxopregn-4-ene-7,21-dicarboxylic Acid
7-Methyl Ester Monopotassium Salt
SC 70303
Eplerenone Hydroxyacid Potassium Salt
CAS Number
95716-98-6
PubChem SID
162262234
PubChem CID
46781471

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E588780 external link Add to cart
PubChem 46781471 external link
Data Source Data ID Price
TRC
E588780 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.059109  H Acceptors
H Donor LogD (pH = 5.5) 0.21412073 
LogD (pH = 7.4) -1.4572496  Log P 1.6669418 
Molar Refractivity 121.007 cm3 Polarizability 43.68575 Å3
Polar Surface Area 116.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E588780 external link
A metabolite of Eplerenone. Used in combination therapy for treatment of cardiovascular disorders.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Staessen, J., et al.: J. Endocrinol., 91, 457 (1981)
  • • de Gasparo, M., et al.: J. Pharmacol. Exp. Ther., 240, 650 (1981)
  • • MacFadyen, R., et al.: Cardiovasc. Res., 35, 30 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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