Metabolite 20β-dihydrofluorocortisol
- Name
- 20β-dihydrofluorocortisol
- Description
- Not Available
- Structure
Structure for 20β-dihydrofluorocortisol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 382.472
Monoisotopic: 382.215552261 - Chemical Formula
- C21H31FO5
- InChI Key
- OZNKFRYTXQHXQL-HLIYDUBCSA-N
- InChI
- InChI=1S/C21H31FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-17,23,25-27H,3-8,10-11H2,1-2H3/t14-,15-,16-,17?,18-,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9aS,9bR,10S,11aS)-1-(1,2-dihydroxyethyl)-9b-fluoro-1,10-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
- SMILES
- [H][C@@]12CC[C@](O)(C(O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.94466 predictedDeepCCS 1.0 (2019) [M+H]+ 187.84006 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.35733 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.04 mg/mL ALOGPS logP 1.08 ALOGPS logP 0.7 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 12.91 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 97.99 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 97.69 m3·mol-1 Chemaxon Polarizability 40.61 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