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delta9,11-Eplerenone

CAT: 0572-TRC-E588765-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E588765-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
95716-70-4
Synonyms
Pregna-4,9(11)-diene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-, γ-lactone, 7-methyl ester, (7α,17α)-; Pregna-4,9(11)-diene-7,21-dicarboxylic acid, 17-hydroxy-3-oxo-, γ-lactone, methyl ester, (7α,17α)- (9CI); 7α-(Methoxycarbonyl)-9(11)Δ-canrenone; Δ9,11-Eplerenone; 7α-(Methoxycarbonyl)-3-oxo-17α-pregna-4,9(11)-diene-21,17-carbolactone
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C3=CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13
Molecular Formula
C24 H30 O5
Molecular Weight
398.49
InChI
InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18+,20-,22+,23+,24-/m1/s1
Additionnal Information
IUPAC name: methyl (7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

delta9,11-Eplerenone

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CAS Number95716-70-4
PubChem CID10272193
IUPAC Namemethyl (7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
Molecular FormulaC24H30O5
Molecular Weight398.5
XLogP2.4
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity868
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3C2=CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)C(=O)OC
InChI
InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18+,20-,22+,23+,24-/m1/s1
InChIKey
GWEKWJOSBYDYDP-DPOGTSLVSA-N
Chemical Structure
2D Structure
2D structure of delta9,11-Eplerenone
CAS: 95716-70-4
CID: 10272193
Formula: C24H30O5
MW: 398.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.5
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass398.20932405
Monoisotopic Mass398.20932405
Topological Polar Surface Area69.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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