Metabolite Methylprednisolone M8 Metabolite
- Name
- Methylprednisolone M8 Metabolite
- Description
- Not Available
- Structure
Structure for Methylprednisolone M8 Metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 388.46
Monoisotopic: 388.188588622 - Chemical Formula
- C22H28O6
- InChI Key
- FGSMSHNKIUSXMK-NWHMQOQISA-N
- InChI
- InChI=1S/C22H28O6/c1-11-6-13-15-8-17(26)22(28,18(27)10-23)21(15,3)9-16(25)19(13)20(2)5-4-12(24)7-14(11)20/h4-5,7,11,13,15,17,19,23,26,28H,6,8-10H2,1-3H3/t11-,13-,15-,17-,19+,20-,21-,22-/m0/s1
- IUPAC Name
- (1S,2S,3aS,3bS,5S,9aR,9bS,11aS)-1,2-dihydroxy-1-(2-hydroxyacetyl)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
- SMILES
- [H][C@@]12C[C@H](O)[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](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]- 191.0291 predictedDeepCCS 1.0 (2019) [M+H]+ 192.9245 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.23015 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.426 mg/mL ALOGPS logP 1.22 ALOGPS logP 0.87 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 11.75 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.9 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 103.48 m3·mol-1 Chemaxon Polarizability 41.26 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