Metabolite Methylprednisolone M4 Metabolite
- Name
- Methylprednisolone M4 Metabolite
- Description
- Not Available
- Structure
Structure for Methylprednisolone M4 Metabolite
- Synonyms
- Not Available
- UNII
- DTF921KH1Z
- CAS number
- Not Available
- Weight
- Average: 372.461
Monoisotopic: 372.193674002 - Chemical Formula
- C22H28O5
- InChI Key
- HUIXPSHOHWWSPD-SJLJSBKTSA-N
- InChI
- InChI=1S/C22H28O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,8-9,14-15,17,19,23,25,27H,5,7,10-11H2,1-3H3/t14-,15-,17-,19+,20-,21-,22-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,7H,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([H])[C@@]2([H])C=C(C)C2=CC(=O)C=C[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.01534 predictedDeepCCS 1.0 (2019) [M+H]+ 194.91075 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.32024 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 18507699
- Predicted Properties
Property Value Source Water Solubility 0.142 mg/mL ALOGPS logP 1.7 ALOGPS logP 1.15 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 12.59 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 94.83 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 103.89 m3·mol-1 Chemaxon Polarizability 40.29 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