Metabolite Methylprednisolone M14 Metabolite

Name
Methylprednisolone M14 Metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 392.492
Monoisotopic: 392.21988875
Chemical Formula
C22H32O6
InChI Key
SCDNKZVBSFNMJK-RVPSFZGVSA-N
InChI
InChI=1S/C22H32O6/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+,18?,19-,20+,21+,22+/m1/s1
IUPAC Name
(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-(1,2-dihydroxyethyl)-1,10-dihydroxy-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/MSsplash10-056u-0009000000-f1d584359afaca9809e3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0139000000-6c8499ea52de11748eff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bvl-0009000000-20bced409ff6fd7a7219
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0009000000-77e8a9a964e5463474f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053f-0942000000-220ad1c25d4ea0f17e24
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0129000000-f3f4e0776e6dd4542ba1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.02986
predicted
DeepCCS 1.0 (2019)
[M+H]+192.88829
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.87512
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.05 mg/mLALOGPS
logP0.52ALOGPS
logP-0.41Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.99Chemaxon
pKa (Strongest Basic)-1.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area118.22 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity105.66 m3·mol-1Chemaxon
Polarizability42.82 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon