Metabolite Methylprednisolone M13 Metabolite

Name
Methylprednisolone M13 Metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 390.476
Monoisotopic: 390.204238686
Chemical Formula
C22H30O6
InChI Key
NWVWYEYPXGVBNQ-DZDRLISQSA-N
InChI
InChI=1S/C22H30O6/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/h3,5,8,12,14-15,17,19,23-24,26,28H,4,6-7,9-11H2,1-2H3/t12-,14+,15+,17+,19-,20+,21+,22+/m1/s1
IUPAC Name
(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-5-(hydroxymethyl)-9a,11a-dimethyl-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(=O)CO)[C@@]1(C)C[C@H](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/MSsplash10-0a4l-0009000000-e262b1852faa6f3b2608
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-0009000000-c21a61a740ec213c6ec3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0119000000-23a50438623745a21531
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056u-0009000000-b1d7c6031eb8f20c872e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000e-0139000000-1bb95d8920c90a13e0e1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-1954000000-92c1355fcd69efb7f2ad
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.50706
predicted
DeepCCS 1.0 (2019)
[M+H]+193.33669
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.25551
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.651 mg/mLALOGPS
logP1.05ALOGPS
logP0.2Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.59Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area115.06 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity104.89 m3·mol-1Chemaxon
Polarizability41.8 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon