Metabolite Methylprednisolone M7 Metabolite
- Name
- Methylprednisolone M7 Metabolite
- Description
- Not Available
- Structure
Structure for Methylprednisolone M7 Metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 390.476
Monoisotopic: 390.204238686 - Chemical Formula
- C22H30O6
- InChI Key
- SJLHZPJPQDNXQK-KOPPQRFWSA-N
- InChI
- InChI=1S/C22H30O6/c1-19-6-4-12(24)8-16(19)21(3,27)9-13-14-5-7-22(28,17(26)11-23)20(14,2)10-15(25)18(13)19/h4,6,8,13-15,18,23,25,27-28H,5,7,9-11H2,1-3H3/t13-,14-,15-,18+,19-,20-,21+,22-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,5R,9aR,9bS,10S,11aS)-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,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)(O)C2=CC(=O)C=C[C@]12C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.27625 predictedDeepCCS 1.0 (2019) [M+H]+ 192.10112 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.80919 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.534 mg/mL ALOGPS logP 1.08 ALOGPS logP 0.32 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 12.58 Chemaxon pKa (Strongest Basic) -2.9 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 104.65 m3·mol-1 Chemaxon Polarizability 41.55 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