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methyl (2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.01,17.02,7.011,15]octadecan]-6'-ene-9'-carboxylate
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ChemBase ID:
168100
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Molecular Formular:
C24H30O6
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Molecular Mass:
414.4914
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Monoisotopic Mass:
414.20423868
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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@]1(CC2)OC(=O)CC1)C)C
Canonical SMILES:
COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2(C23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@H]3O2)CCC(=O)O4)C
InChI:
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24?/m1/s1
InChIKey:
JUKPWJGBANNWMW-MUPAUHFISA-N
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Cite this record
CBID:168100 http://www.chembase.cn/molecule-168100.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl (2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.01,17.02,7.011,15]octadecan]-6'-ene-9'-carboxylate
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IUPAC Traditional name
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methyl (2R,2'S,9'R,10'R,11'S,15'S,17'R)-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.01,17.02,7.011,15]octadecan]-6'-ene-9'-carboxylate
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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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γ-Lactone 7-Methyl Ester
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CGP 30083
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Epoxymexrenone
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Inspra
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SC-66110
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Eplerenone
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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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15.113572
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.3314128
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LogD (pH = 7.4)
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2.3314128
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Log P
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2.3314128
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Molar Refractivity
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106.6777 cm3
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Polarizability
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42.67 Å3
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Polar Surface Area
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82.2 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
E588775
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Selective aldosterone receptor antagonist (SARA), structurally similar to Spiranolactone. Eplerenone is used alone or in combination with other medications to treat high blood pressure. Eplerenone is in a class of medications called mineralocorticoid rece |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • de Gasparo, M., et al.: J. Pharmacol. Exp. Ther., 240, 650 (1987)
- • Delyani, J.A., et al.: Cardiovasc. Drug Rev., 19, 185 (1987)
- • Burgess, E., et al.: Expert. Opin. Pharmacother., 5, 2573 (1987)
- • Ravis, W.R., et al.: J. Clin. Pharmacol., 45, 810 (1987)
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PATENTS
PATENTS
PubChem Patent
Google Patent