Metabolite difluoroprednisolone butyrate
- Name
- difluoroprednisolone butyrate
- Description
- Not Available
- Structure
Structure for difluoroprednisolone butyrate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 508.5515
Monoisotopic: 508.227259852 - Chemical Formula
- C27H34F2O7
- InChI Key
- WYQPLTPSGFELIB-JTQPXKBDSA-N
- InChI
- InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,5S,9aS,9bR,10S,11aS)-1-[2-(acetyloxy)acetyl]-5,9b-difluoro-10-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate
- SMILES
- [H][C@@]12CC[C@](OC(=O)CCC)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 229.7903609 predictedDarkChem Lite v0.1.0 [M-H]- 227.3684609 predictedDarkChem Lite v0.1.0 [M-H]- 215.4412 predictedDeepCCS 1.0 (2019) [M-H]- 229.7903609 predictedDarkChem Lite v0.1.0 [M-H]- 227.3684609 predictedDarkChem Lite v0.1.0 [M-H]- 215.4412 predictedDeepCCS 1.0 (2019) [M+H]+ 227.8008609 predictedDarkChem Lite v0.1.0 [M+H]+ 226.4771609 predictedDarkChem Lite v0.1.0 [M+H]+ 217.31184 predictedDeepCCS 1.0 (2019) [M+H]+ 227.8008609 predictedDarkChem Lite v0.1.0 [M+H]+ 226.4771609 predictedDarkChem Lite v0.1.0 [M+H]+ 217.31184 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.3034609 predictedDarkChem Lite v0.1.0 [M+Na]+ 227.5840609 predictedDarkChem Lite v0.1.0 [M+Na]+ 223.39073 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.3034609 predictedDarkChem Lite v0.1.0 [M+Na]+ 227.5840609 predictedDarkChem Lite v0.1.0 [M+Na]+ 223.39073 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015676
- KEGG Compound
- C12695
- ChemSpider
- 391990
- ChEBI
- 31485
- ChEMBL
- CHEMBL1201749
- ZINC
- ZINC000004212945
- PharmGKB
- PA165958405
- Predicted Properties
Property Value Source Water Solubility 0.0097 mg/mL ALOGPS logP 3.28 ALOGPS logP 3 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 13.6 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 106.97 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 125.38 m3·mol-1 Chemaxon Polarizability 51.45 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon