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209253-80-5 molecular structure
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methyl (2R,2'S,8'R,9'S,10'R,11'S,15'S)-8'-hydroxy-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: 170503
Molecular Formular: C24H30O7
Molecular Mass: 430.4908
Monoisotopic Mass: 430.1991533
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)(C13[C@@H]([C@@H]([C@H]2O)C(=O)OC)[C@H]2[C@](CC1O3)([C@]1(CC2)OC(=O)CC1)C)C
Canonical SMILES:
COC(=O)[C@@H]1[C@@H](O)C2=CC(=O)CC[C@@]2(C23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)CC3O2)CCC(=O)O4)C
InChI:
InChI=1S/C24H30O7/c1-21-7-4-12(25)10-14(21)19(27)17(20(28)29-3)18-13-5-8-23(9-6-16(26)31-23)22(13,2)11-15-24(18,21)30-15/h10,13,15,17-19,27H,4-9,11H2,1-3H3/t13-,15?,17-,18+,19-,21-,22-,23+,24?/m0/s1
InChIKey:
DDHQRXOAZNEFKY-DHXLNIFKSA-N

Cite this record

CBID:170503 http://www.chembase.cn/molecule-170503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R,2'S,8'R,9'S,10'R,11'S,15'S)-8'-hydroxy-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,8'R,9'S,10'R,11'S,15'S)-8'-hydroxy-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
(6β,7α,11α,17α)-9,11-Epoxy-6,17-dihydroxy-3-oxo-pregn-4-ene-7,21-dicarboxylic Acid γ-Lactone Methyl Ester
6β-Hydroxy Eplerenone
CAS Number
209253-80-5
PubChem SID
164226413
PubChem CID
45039446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H941865 external link Add to cart
PubChem 45039446 external link
Data Source Data ID Price
TRC
H941865 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.00207  H Acceptors
H Donor LogD (pH = 5.5) 1.2565093 
LogD (pH = 7.4) 1.2565092  Log P 1.2565093 
Molar Refractivity 108.0392 cm3 Polarizability 43.328823 Å3
Polar Surface Area 102.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
128-135°C 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 - H941865 external link
A metabolite of Eplerenone, which is used alone or in combination with other medications to treat high blood pressure. Eplerenone is in a class of medications called mineralocorticoid receptor antagonists. It works by blocking the action of aldosterone, a

REFERENCES

REFERENCES

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PATENTS

PATENTS

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