Metabolite 6beta-hydroxyeplerenone

Name
6beta-hydroxyeplerenone
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 430.497
Monoisotopic: 430.199153306
Chemical Formula
C24H30O7
InChI Key
DDHQRXOAZNEFKY-YEIJCWOFSA-N
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
IUPAC Name
methyl (1'R,2R,2'S,9'S,10'R,11'S,15'S,17'R)-8'-hydroxy-2',15'-dimethyl-5,5'-dioxo-18'-oxaspiro[oxolane-2,14'-pentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadecan]-6'-ene-9'-carboxylate
SMILES
COC(=O)[C@@H]1C(O)C2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.08 mg/mLALOGPS
logP1.65ALOGPS
logP1.26ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)14.02ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area102.43 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity108.04 m3·mol-1ChemAxon
Polarizability44.7 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon