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209253-81-6 molecular structure
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methyl (2R,2'S,9'S,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

ChemBase ID: 168099
Molecular Formular: C24H30O6
Molecular Mass: 414.4914
Monoisotopic Mass: 414.20423868
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?/m0/s1
InChIKey:
JUKPWJGBANNWMW-HICGTVDGSA-N

Cite this record

CBID:168099 http://www.chembase.cn/molecule-168099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R,2'S,9'S,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
IUPAC Traditional name
methyl (2R,2'S,9'S,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
Synonyms
(7β,11α,17α)-9,11-Epoxy-17-hydroxy-3-oxo-pregn-4-ene-7,21-dicarboxylic Acid γ-Lactone Methyl Ester
7β-Eplerenone
CAS Number
209253-81-6
PubChem SID
162262231
PubChem CID
71316370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E588770 external link Add to cart
PubChem 71316370 external link
Data Source Data ID Price
TRC
E588770 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.113572  H Acceptors
H Donor LogD (pH = 5.5) 2.3314128 
LogD (pH = 7.4) 2.3314128  Log P 2.3314128 
Molar Refractivity 106.6777 cm3 Polarizability 42.67 Å3
Polar Surface Area 82.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
White Foam expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E588770 external link
Intermediate in the synthesis of 6β-Hydroxy Eplerenone (H941865).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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