Metabolite Methylprednisolone M15 Metabolite

Name
Methylprednisolone M15 Metabolite
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 388.46
Monoisotopic: 388.188588622
Chemical Formula
C22H28O6
InChI Key
IUQDOOCYHUQZCK-QQVOSXMISA-N
InChI
InChI=1S/C22H28O6/c1-20-5-3-13(25)8-16(20)12(10-23)7-14-15-4-6-22(28,18(27)11-24)21(15,2)9-17(26)19(14)20/h3,5,8,12,14-15,19,23-24,28H,4,6-7,9-11H2,1-2H3/t12-,14+,15+,19-,20+,21+,22+/m1/s1
IUPAC Name
(1R,3aS,3bS,5S,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-5-(hydroxymethyl)-9a,11a-dimethyl-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](CO)C2=CC(=O)C=C[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0009000000-1a3f76ffb4018d2d1de1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0009000000-f914c45db2f8cf068c44
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0119000000-a7f6db319e967939116b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0009000000-810e9c72f2a781757fdd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002k-0039000000-fc33ddc6ef42dabf6f7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k9l-0944000000-10914b23ad5c6886ab98
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-189.70972
predicted
DeepCCS 1.0 (2019)
[M+H]+191.60515
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.16261
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.315 mg/mLALOGPS
logP1.26ALOGPS
logP0.59Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.58Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area111.9 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity103.97 m3·mol-1Chemaxon
Polarizability41.3 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon