Metabolite ortho-hydroxyatorvastatin glucuronide

Name
ortho-hydroxyatorvastatin glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 752.789
Monoisotopic: 752.29565306
Chemical Formula
C39H45FN2O12
InChI Key
UVABGMWXVXKANT-UHFFFAOYSA-N
InChI
InChI=1S/C39H45FN2O12/c1-20(2)31-30(37(50)41-26-10-6-7-11-27(26)45)29(21-8-4-3-5-9-21)32(22-12-14-23(40)15-13-22)42(31)17-16-24(43)18-25(44)19-28(46)53-39-35(49)33(47)34(48)36(54-39)38(51)52/h3-15,20,24-25,28,33-36,39,43-49H,16-19H2,1-2H3,(H,41,50)(H,51,52)
IUPAC Name
6-({7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)-C-hydroxycarbonimidoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-1,3,5-trihydroxyheptyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(C)C1=C(C(O)=NC2=CC=CC=C2O)C(=C(N1CCC(O)CC(O)CC(O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000014900-d5ea4eb8b5374bc75a3b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000031900-61667e02a30db5710130
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0200191100-04ce7ff8831ea493dce2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-2101369600-6aa384a2f163bbf1ee06
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006y-2625269400-248a686382eb8b9240cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-2101393600-d0f1d1cf4fb26133495d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-258.21307
predicted
DeepCCS 1.0 (2019)
[M+H]+260.1342
predicted
DeepCCS 1.0 (2019)
[M+Na]+266.04672
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0333 mg/mLALOGPS
logP2.48ALOGPS
logP4.51Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.33Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area234.89 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity194.21 m3·mol-1Chemaxon
Polarizability76.26 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon