Metabolite ortho-hydroxyatorvastatin lactone

Name
ortho-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
CZBPKFICAYVHHM-UHFFFAOYSA-N
InChI
InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)
IUPAC Name
7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
SMILES
CC(C)C1=C(C(O)=NC2=CC=CC=C2O)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-MSsplash10-05tf-6410960000-d8a15c7f3227a1b3280d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-0000490000-c9b87243fea6e7f70a61
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0570-1100690000-7513e1da1a9a99d75f50
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-0000190000-3df720c1a464f20da063
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-07vi-3100970000-d064f48338bd78abdf7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fv-2339640000-19818b77c0711c0bc555
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3005790000-befae587b3f3f2bd9579
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-248.0059053
predicted
DarkChem Lite v0.1.0
[M-H]-248.0059053
predicted
DarkChem Lite v0.1.0
[M-H]-223.95952
predicted
DeepCCS 1.0 (2019)
[M-H]-223.95952
predicted
DeepCCS 1.0 (2019)
[M+H]+247.3202053
predicted
DarkChem Lite v0.1.0
[M+H]+247.3202053
predicted
DarkChem Lite v0.1.0
[M+H]+226.35509
predicted
DeepCCS 1.0 (2019)
[M+H]+226.35509
predicted
DeepCCS 1.0 (2019)
[M+Na]+245.9627053
predicted
DarkChem Lite v0.1.0
[M+Na]+245.9627053
predicted
DarkChem Lite v0.1.0
[M+Na]+232.26657
predicted
DeepCCS 1.0 (2019)
[M+Na]+232.26657
predicted
DeepCCS 1.0 (2019)
ChEBI
169599
Predicted Properties
PropertyValueSource
Water Solubility0.00429 mg/mLALOGPS
logP4.33ALOGPS
logP6.46Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)4.26Chemaxon
pKa (Strongest Basic)-0.51Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area135.51 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity160.93 m3·mol-1Chemaxon
Polarizability61.04 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon