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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0009000000-30d76c9b4eba0edaad09
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-0339000000-14960b6e29977d59e931
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0009000000-a339023cfab497c85ac1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-0072001a9de36d9bae6d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0109-0941000000-e5d7235236df9c34a7b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-022a-0029000000-3813f46fca13ea65aaff
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0009000000-30d76c9b4eba0edaad09
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0009000000-a339023cfab497c85ac1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-0339000000-14960b6e29977d59e931
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-0072001a9de36d9bae6d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-022a-0029000000-3813f46fca13ea65aaff
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0109-0941000000-e5d7235236df9c34a7b5
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.59933
predicted
DeepCCS 1.0 (2019)
[M-H]-192.59933
predicted
DeepCCS 1.0 (2019)
[M+H]+194.74605
predicted
DeepCCS 1.0 (2019)
[M+H]+194.74605
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.65938
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.65938
predicted
DeepCCS 1.0 (2019)
ChemSpider
110996
ZINC
ZINC000004744090
Predicted Properties
PropertyValueSource
Water Solubility0.0587 mg/mLALOGPS
logP2.24ALOGPS
logP1.95Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.58Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area91.67 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity102.12 m3·mol-1Chemaxon
Polarizability40.27 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon