Metabolite 6beta-hydroxyeplerenone
- Name
- 6beta-hydroxyeplerenone
- Description
- Not Available
- Structure
Structure for 6beta-hydroxyeplerenone
- 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
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.60396 predictedDeepCCS 1.0 (2019) [M+H]+ 199.46584 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.13322 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.08 mg/mL ALOGPS logP 1.65 ALOGPS logP 1.26 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 14.02 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 102.43 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 108.04 m3·mol-1 Chemaxon Polarizability 44.7 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon