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Eplerenone EP Impurity E

CAT: 1299-RM-E181416-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E181416-01Size:10 mg
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CAS Number
209253-81-6
Synonyms
Methyl (4aS,4bR,5aR,6aS,7R,9aS,9bR,10S) -4a,6a-dimethyl-2,5'-dioxo-2,4,4a,4',5a,5',6,6a,8,9,9a,9b,10,11-tetradecahydro-3H,3'H-spiro[cyclopenta[1,2]phenanthro[4,4a-b]oxirene-7,2'-furan]-10-carboxylate
Molecular Formula
C24H30O6
Molecular Weight
414.49
Target Alternative Name
Eplerenone
Product Name Synonym
Methyl (4aS,4bR,5aR,6aS,7R,9aS,9bR,10S) -4a,6a-dimethyl-2,5'-dioxo-2,4,4a,4',5a,5',6,6a,8,9,9a,9b,10,11-tetradecahydro-3H,3'H-spiro[cyclopenta[1,2]phenanthro[4,4a-b]oxirene-7,2'-furan]-10-carboxylate

Chemical Information

7Beta-eplerenone
CAS Number209253-81-6
PubChem CID71777269
IUPAC Namemethyl (1R,2S,9S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
Molecular FormulaC24H30O6
Molecular Weight414.5
XLogP1.4
Topological Polar Surface Area82.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity907
SMILES
C[C@]12CCC(=O)C=C1C[C@@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC
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-ASKHZCCRSA-N
Chemical Structure
2D Structure
2D structure of 7Beta-eplerenone
CAS: 209253-81-6
CID: 71777269
Formula: C24H30O6
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass414.20423867
Monoisotopic Mass414.20423867
Topological Polar Surface Area82.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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