Metabolite para-hydroxyatorvastatin lactone

Name
para-hydroxyatorvastatin lactone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 574.6392
Monoisotopic: 574.247915067
Chemical Formula
C33H35FN2O6
InChI Key
SOZOATLLFFVAPM-UHFFFAOYSA-N
InChI
InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)
IUPAC Name
7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILES
CC(C)C1=C(C(=O)NC2=CC=C(O)C=C2)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05tu-5210890000-f93c29d83db2f4ae1307
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-016r-0000980000-bfe135d75e9bfc351ca5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-0000190000-ad247a4076bd66e5c082
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05p2-1100980000-ffeb83877b97dacd33ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-4100980000-7acdb31848c860b98239
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00p4-3457950000-f3cf07741c86d858e3a2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0knd-4008490000-7f391f393f1e62f2474b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-258.8997053
predicted
DarkChem Lite v0.1.0
[M-H]-258.8997053
predicted
DarkChem Lite v0.1.0
[M-H]-224.81606
predicted
DeepCCS 1.0 (2019)
[M-H]-224.81606
predicted
DeepCCS 1.0 (2019)
[M+H]+259.2606053
predicted
DarkChem Lite v0.1.0
[M+H]+259.2606053
predicted
DarkChem Lite v0.1.0
[M+H]+227.15706
predicted
DeepCCS 1.0 (2019)
[M+H]+227.15706
predicted
DeepCCS 1.0 (2019)
[M+Na]+258.4465053
predicted
DarkChem Lite v0.1.0
[M+Na]+258.4465053
predicted
DarkChem Lite v0.1.0
[M+Na]+232.98436
predicted
DeepCCS 1.0 (2019)
[M+Na]+232.98436
predicted
DeepCCS 1.0 (2019)
ChEBI
168285
Predicted Properties
PropertyValueSource
Water Solubility0.00173 mg/mLALOGPS
logP4.37ALOGPS
logP5.08Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.31Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area132.02 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity160.18 m3·mol-1Chemaxon
Polarizability61.27 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon