Metabolite 6β-hydroxyfluorocortisol
- Name
- 6β-hydroxyfluorocortisol
- Description
- Not Available
- Structure
Structure for 6β-hydroxyfluorocortisol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 396.455
Monoisotopic: 396.194816817 - Chemical Formula
- C21H29FO6
- InChI Key
- JCSYMIOFBJPSQW-GYVDFPJJSA-N
- InChI
- InChI=1S/C21H29FO6/c1-18-5-3-11(24)7-14(18)15(25)8-13-12-4-6-20(28,17(27)10-23)19(12,2)9-16(26)21(13,18)22/h7,12-13,15-16,23,25-26,28H,3-6,8-10H2,1-2H3/t12-,13-,15?,16-,18-,19-,20-,21-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-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])CC(O)C2=CC(=O)CC[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.10762 predictedDeepCCS 1.0 (2019) [M+H]+ 191.00302 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.13513 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.997 mg/mL ALOGPS logP 0.68 ALOGPS logP 0.088 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 12.55 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 115.06 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 98.44 m3·mol-1 Chemaxon Polarizability 40.86 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