Metabolite 16-alpha-hydroxyprednisolone

Name
16-alpha-hydroxyprednisolone
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 376.4434
Monoisotopic: 376.188588628
Chemical Formula
C21H28O6
InChI Key
SEKYBDYVXDAYPY-ASPHUSNLSA-N
InChI
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3/t13?,14?,15-,16+,18?,19-,20-,21-/m1/s1
IUPAC Name
(1R,2S,9aS,10R,11aR)-1,2,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
SMILES
C[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-053r-3498000000-6666074e8def9c92f78e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0019000000-09bb79d58c4ded1d5bcb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0019000000-71fd3bc19211d2194b2a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pvi-0239000000-169b601bf934399fdb78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0049000000-de0495120098ab7940c8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-1930000000-f907a2b77fe49ed9d2b3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f8i-1839000000-282f46ce8907fe113e4d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.4330024
predicted
DarkChem Lite v0.1.0
[M-H]-188.55125
predicted
DeepCCS 1.0 (2019)
[M+H]+197.5972024
predicted
DarkChem Lite v0.1.0
[M+H]+190.94684
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.9547024
predicted
DarkChem Lite v0.1.0
[M+Na]+196.85936
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061016
Predicted Properties
PropertyValueSource
Water Solubility1.13 mg/mLALOGPS
logP0.79ALOGPS
logP0.2Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.76Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area115.06 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity99.85 m3·mol-1Chemaxon
Polarizability39.83 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon