Metabolite Δ1-cortienic acid etabonate (PJ-91)
- Name
- Δ1-cortienic acid etabonate (PJ-91)
- Description
- Not Available
- Structure
Structure for Δ1-cortienic acid etabonate (PJ-91)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 418.486
Monoisotopic: 418.199153306 - Chemical Formula
- C23H30O7
- InChI Key
- CCMMQGHLQQKWOY-AEEKUNOISA-N
- InChI
- InChI=1S/C23H30O7/c1-4-29-20(28)30-23(19(26)27)10-8-16-15-6-5-13-11-14(24)7-9-21(13,2)18(15)17(25)12-22(16,23)3/h7,9,11,15-18,25H,4-6,8,10,12H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,21?,22?,23-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9bS,10S)-1-[(ethoxycarbonyl)oxy]-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1-carboxylic acid
- SMILES
- [H][C@@]12CC[C@](OC(=O)OCC)(C(O)=O)C1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=CC12C
- Reactions
- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0497 mg/mL ALOGPS logP 2.57 ALOGPS logP 3.18 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.91 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 110.13 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 108.76 m3·mol-1 Chemaxon Polarizability 43.97 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon