Metabolite 16alpha-butyrloxyprednisolone
- Name
- 16alpha-butyrloxyprednisolone
- Description
- Not Available
- Structure
Structure for 16alpha-butyrloxyprednisolone
- Synonyms
- Not Available
- UNII
- Y8WU33GU4G
- CAS number
- Not Available
- Weight
- Average: 446.54
Monoisotopic: 446.230453435 - Chemical Formula
- C25H34O7
- InChI Key
- MNVQDRXNQLFAHB-OTUUEPHNSA-N
- InChI
- InChI=1S/C25H34O7/c1-4-5-21(30)32-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31)19(29)13-26/h8-10,16-18,20,22,26,28,31H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,22+,23-,24-,25+/m0/s1
- IUPAC Name
- (1S,2R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl butanoate
- SMILES
- [H][C@@]12C[C@@H](OC(=O)CCC)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.1867 predictedDeepCCS 1.0 (2019) [M+H]+ 201.0821 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.99982 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 32675216
- Predicted Properties
Property Value Source Water Solubility 0.131 mg/mL ALOGPS logP 1.98 ALOGPS logP 1.78 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 11.73 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 121.13 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 118.23 m3·mol-1 Chemaxon Polarizability 48.11 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 Yes Chemaxon