Metabolite Methylprednisolone M10 Metabolite

Name
Methylprednisolone M10 Metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 392.492
Monoisotopic: 392.21988875
Chemical Formula
C22H32O6
InChI Key
ROLJDADTPPYLGN-UNIOPDHHSA-N
InChI
InChI=1S/C22H32O6/c1-19-6-4-12(24)8-16(19)21(3,27)9-13-14-5-7-22(28,17(26)11-23)20(14,2)10-15(25)18(13)19/h4,6,8,13-15,17-18,23,25-28H,5,7,9-11H2,1-3H3/t13-,14-,15-,17-,18+,19-,20-,21+,22-/m0/s1
IUPAC Name
(1R,3aS,3bS,5R,9aR,9bS,10S,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1,5,10-trihydroxy-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@@](C)(O)C2=CC(=O)C=C[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056u-0009000000-7670f7aece926aa3958e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-0009000000-d4f9949c497234a50f81
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0349000000-e1f07381e6fdd164f392
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-0009000000-389860cd23d1d75cedf5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-56ccc6bc88a2976ebb0a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0960000000-74173f926afa04c88896
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.39137
predicted
DeepCCS 1.0 (2019)
[M+H]+194.25731
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.45436
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.0 mg/mLALOGPS
logP0.7ALOGPS
logP-0.29Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.97Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area118.22 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity105.41 m3·mol-1Chemaxon
Polarizability42.47 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon