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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
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ChemBase ID:
168102
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Molecular Formular:
C24H31KO7
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Molecular Mass:
470.59704
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Monoisotopic Mass:
470.17068501
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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
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Cite this record
CBID:168102 http://www.chembase.cn/molecule-168102.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(7α,11α,17α)-9,11-Epoxy-17-hydroxy-3-oxopregn-4-ene-7,21-dicarboxylic Acid
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7-Methyl Ester Monopotassium Salt
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SC 70303
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Eplerenone Hydroxyacid Potassium Salt
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.059109
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.21412073
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LogD (pH = 7.4)
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-1.4572496
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Log P
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1.6669418
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Molar Refractivity
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121.007 cm3
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Polarizability
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43.68575 Å3
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Polar Surface Area
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116.26 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google 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
PubChem Patent
Google Patent