Metabolite para-hydroxyatorvastatin glucuronide

Name

para-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

ABFHWPOXTHGFLW-UHFFFAOYSA-N

InChI

InChI=1S/C39H45FN2O12/c1-20(2)31-30(37(50)41-24-12-14-25(43)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(40)11-9-22)42(31)17-16-26(44)18-27(45)19-28(46)53-39-35(49)33(47)34(48)36(54-39)38(51)52/h3-15,20,26-28,33-36,39,43-49H,16-19H2,1-2H3,(H,41,50)(H,51,52)

IUPAC Name

6-({7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-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=C(O)C=C2)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

Atorvastatin

para-hydroxyatorvastatin
- para-hydroxyatorvastatin
  
  para-hydroxyatorvastatin lactone
- para-hydroxyatorvastatin
  
  para-hydroxyatorvastatin glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f6x-0000139800-8a6a9608efe7af5c738c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000031900-9580e0d3bfd5959fac62
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6u-0300291100-4ccb7d6862bae8a21807
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0n5i-4411497800-f4b4b66c18fb2b1eb975
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00mo-3744649600-324f5fa6cfcb03ba71c1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-3104894800-61959c4f82b287520157

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	258.03195	predicted	DeepCCS 1.0 (2019)
[M+H]+	259.9274	predicted	DeepCCS 1.0 (2019)
[M+Na]+	265.8221	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0117 mg/mL	ALOGPS
logP	2.52	ALOGPS
logP	3.13	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.34	Chemaxon
pKa (Strongest Basic)	-2.8	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	9	Chemaxon
Polar Surface Area	231.4 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	193.45 m³·mol^-1	Chemaxon
Polarizability	76.47 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite para-hydroxyatorvastatin glucuronide

Structure for para-hydroxyatorvastatin glucuronide

Collision Cross Sections (CCS)