Metabolite 20β-dihydro-prednisone (M-IV)

Name
20β-dihydro-prednisone (M-IV)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 360.45
Monoisotopic: 360.193674002
Chemical Formula
C21H28O5
InChI Key
UMAIDVARGWSZLM-VDUMFTQRSA-N
InChI
InChI=1S/C21H28O5/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/h5,7,9,14-15,17-18,22,25-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18+,19-,20-,21-/m0/s1
IUPAC Name
(1R,3aS,3bS,9aR,9bS,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1-hydroxy-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@@H](O)CO)[C@@]1(C)CC(=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/MSsplash10-01ox-0009000000-e15f8c3869cbb73b1f56
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r6-0859000000-a48f33e5f20446c06ae1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-045c4374e1be87fef2e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0019000000-839bf1088e767fa77ec1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bt9-0930000000-cfe7fb7cc1355921c7ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0679000000-d538cd5db4d6969f6926
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-188.36021
predicted
DeepCCS 1.0 (2019)
[M+H]+190.25563
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.03355
predicted
DeepCCS 1.0 (2019)
ZINC
ZINC000031539382
Predicted Properties
PropertyValueSource
Water Solubility0.39 mg/mLALOGPS
logP1.52ALOGPS
logP1.04Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)12.99Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area94.83 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity98.33 m3·mol-1Chemaxon
Polarizability38.99 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon