Metabolite Rosuvastatin 5 S-lactone

Name
Rosuvastatin 5 S-lactone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 459.49
Monoisotopic: 459.126420157
Chemical Formula
C22H22FN3O5S
InChI Key
MSHRTLJOXFXLIV-MDZDMXLPSA-N
InChI
InChI=1S/C22H22FN3O5S/c1-13(2)20-18(10-9-17-11-16(27)12-19(28)31-17)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)32(4,29)30/h5-13,27H,1-4H3/b10-9+
IUPAC Name
N-[4-(4-fluorophenyl)-5-[(E)-2-(4-hydroxy-2-oxo-2H-pyran-6-yl)ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
SMILES
CC(C)C1=C(\C=C\C2=CC(O)=CC(=O)O2)C(=NC(=N1)N(C)S(C)(=O)=O)C1=CC=C(F)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-f12122193da175bfb777
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-2003900000-15072d3cf447f652fc8a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0003900000-dc1ca2c6a179bc69d257
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2009500000-d26bd025daa05e599944
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0019000000-ed582a130e62c34db870
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-4019300000-1a12c0ed0a6bcc45eb6d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.57909
predicted
DeepCCS 1.0 (2019)
[M+H]+201.97466
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.88716
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0187 mg/mLALOGPS
logP3.66ALOGPS
logP3.43Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.32Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area109.69 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity120.95 m3·mol-1Chemaxon
Polarizability45.78 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon