Metabolite 20β-dihydro-prednisolone (M-II)

Name
20β-dihydro-prednisolone (M-II)
Description
Not Available
Structure
Synonyms
Not Available
UNII
NN79HDK6LV
CAS number
Not Available
Weight
Average: 362.466
Monoisotopic: 362.209324066
Chemical Formula
C21H30O5
InChI Key
LCOVYWIXMAJCDS-FJWDNACWSA-N
InChI
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
IUPAC Name
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1,10-dihydroxy-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@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0009000000-f962ddd83a9b2af71900
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-0009000000-aa84f4f651826d08fb4c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01r2-0749000000-a72632eacd87f6ee7eb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-0009000000-c8a36284bb67a5ce1217
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q0-0927000000-32168e950ffb4539a13b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-1930000000-b13a60feef0d5e4ec0a7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.4048151
predicted
DarkChem Lite v0.1.0
[M-H]-194.7453318
predicted
DarkChem Lite v0.1.0
[M-H]-190.58131
predicted
DeepCCS 1.0 (2019)
[M+H]+191.7488151
predicted
DarkChem Lite v0.1.0
[M+H]+199.0215318
predicted
DarkChem Lite v0.1.0
[M+H]+192.47673
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.0868151
predicted
DarkChem Lite v0.1.0
[M+Na]+196.7908318
predicted
DarkChem Lite v0.1.0
[M+Na]+198.39
predicted
DeepCCS 1.0 (2019)
ChemSpider
27524368
ZINC
ZINC000015568940
Predicted Properties
PropertyValueSource
Water Solubility0.677 mg/mLALOGPS
logP1.07ALOGPS
logP0.66Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.99Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area97.99 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity99.26 m3·mol-1Chemaxon
Polarizability39.66 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon