Metabolite Methylprednisolone M1 Metabolite
- Name
- Methylprednisolone M1 Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 372.461
Monoisotopic: 372.193674002 - Chemical Formula
- C22H28O5
- InChI Key
- SVYCRJXQZUCUND-PQXSVQADSA-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/h4,6,9,12,14-15,19,23,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,19+,20-,21-,22-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,5S,9aR,9bS,11aS)-1-hydroxy-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@@]12CC[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
- Methylprednisolone Methylprednisolone M1 Metabolite
- Methylprednisolone M1 Metabolite Methylprednisolone M8 Metabolite
- Methylprednisolone M1 Metabolite Methylprednisolone M11 Metabolite and Methylprednisolone M12 Metabolite
- Methylprednisolone Methylprednisolone M1 Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.59933 predictedDeepCCS 1.0 (2019) [M-H]- 192.59933 predictedDeepCCS 1.0 (2019) [M+H]+ 194.74605 predictedDeepCCS 1.0 (2019) [M+H]+ 194.74605 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.65938 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.65938 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 110996
- ZINC
- ZINC000004744090
- Predicted Properties
Property Value Source Water Solubility 0.0587 mg/mL ALOGPS logP 2.24 ALOGPS logP 1.95 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 12.58 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 102.12 m3·mol-1 Chemaxon Polarizability 40.27 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