Metabolite Methylprednisolone M15 Metabolite
- Name
- Methylprednisolone M15 Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 388.46
Monoisotopic: 388.188588622 - Chemical Formula
- C22H28O6
- InChI Key
- IUQDOOCYHUQZCK-QQVOSXMISA-N
- InChI
- InChI=1S/C22H28O6/c1-20-5-3-13(25)8-16(20)12(10-23)7-14-15-4-6-22(28,18(27)11-24)21(15,2)9-17(26)19(14)20/h3,5,8,12,14-15,19,23-24,28H,4,6-7,9-11H2,1-2H3/t12-,14+,15+,19-,20+,21+,22+/m1/s1
- IUPAC Name
- (1R,3aS,3bS,5S,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-5-(hydroxymethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione
- SMILES
- [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](CO)C2=CC(=O)C=C[C@]12C
- Reactions
- Methylprednisolone Methylprednisolone M13 Metabolite
- Methylprednisolone M13 Metabolite Methylprednisolone M14 Metabolite
- Methylprednisolone M13 Metabolite Methylprednisolone M15 Metabolite
- Methylprednisolone Methylprednisolone M13 Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.70972 predictedDeepCCS 1.0 (2019) [M+H]+ 191.60515 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.16261 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.315 mg/mL ALOGPS logP 1.26 ALOGPS logP 0.59 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 12.58 Chemaxon pKa (Strongest Basic) -1.5 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 3 Chemaxon Refractivity 103.97 m3·mol-1 Chemaxon Polarizability 41.3 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