Metabolite Methylprednisolone M3 Metabolite
- Name
- Methylprednisolone M3 Metabolite
- Description
- Not Available
- Structure
Structure for Methylprednisolone M3 Metabolite
- Synonyms
- Not Available
- UNII
- K0VHF4KL3N
- CAS number
- Not Available
- Weight
- Average: 376.493
Monoisotopic: 376.22497413 - Chemical Formula
- C22H32O5
- InChI Key
- GXALFBTWPDTDIR-CJXIPBSFSA-N
- InChI
- InChI=1S/C22H32O5/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/h4,6,9,12,14-15,17-19,23,25-27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,18-,19+,20-,21-,22-/m0/s1
- IUPAC Name
- (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1,10-dihydroxy-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@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]- 193.8513 predictedDeepCCS 1.0 (2019) [M+H]+ 195.7467 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.99695 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52083739
- Predicted Properties
Property Value Source Water Solubility 0.462 mg/mL ALOGPS logP 1.39 ALOGPS logP 0.94 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 12.99 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 97.99 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 103.81 m3·mol-1 Chemaxon Polarizability 41.69 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