Metabolite Methylprednisolone M10 Metabolite
- Name
- Methylprednisolone M10 Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 392.492
Monoisotopic: 392.21988875 - Chemical Formula
- C22H32O6
- InChI Key
- ROLJDADTPPYLGN-UNIOPDHHSA-N
- InChI
- InChI=1S/C22H32O6/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/h4,6,8,13-15,17-18,23,25-28H,5,7,9-11H2,1-3H3/t13-,14-,15-,17-,18+,19-,20-,21+,22-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,5R,9aR,9bS,10S,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1,5,10-trihydroxy-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@@H](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
- Methylprednisolone Methylprednisolone M7 Metabolite
- Methylprednisolone M7 Metabolite Methylprednisolone M10 Metabolite and Methylprednisolone M9 Metabolite
- Methylprednisolone Methylprednisolone M7 Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.39137 predictedDeepCCS 1.0 (2019) [M+H]+ 194.25731 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.45436 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.0 mg/mL ALOGPS logP 0.7 ALOGPS logP -0.29 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 12.97 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 118.22 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 105.41 m3·mol-1 Chemaxon Polarizability 42.47 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