Metabolite Methylprednisolone M11 Metabolite

Name
Methylprednisolone M11 Metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 374.477
Monoisotopic: 374.209324066
Chemical Formula
C22H30O5
InChI Key
BGNNNDQIXPRQCW-GLEQQLPHSA-N
InChI
InChI=1S/C22H30O5/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/h4,6,9,12,14-15,18-19,23,26-27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,18+,19+,20-,21-,22-/m0/s1
IUPAC Name
(1R,3aS,3bS,5S,9aR,9bS,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1-hydroxy-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@H](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, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-34053c8973a10fda9ddf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-ec97ac03b98f8acfba13
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0559000000-567bd0ac365ec2f147ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-9efbd79ae1b219019228
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-024j-0039000000-735a5b93e6b814c159a1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05i0-0932000000-4f18c151a03d76a0e7bf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-190.67023
predicted
DeepCCS 1.0 (2019)
[M+H]+192.56563
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.16045
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.232 mg/mLALOGPS
logP1.89ALOGPS
logP1.33Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.99Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.83 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity102.88 m3·mol-1Chemaxon
Polarizability41.22 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon