Metabolite Atorvastatin lactone

Name

Atorvastatin lactone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7876IL7J2N

CAS number

Not Available

Weight

Average: 558.6398
Monoisotopic: 558.253000445

Chemical Formula

C₃₃H₃₅FN₂O₅

InChI Key

XUKUURHRXDUEBC-UHFFFAOYSA-N

InChI

InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)

IUPAC Name

7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

SMILES

CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CCC(O)CC(O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1

Reactions

Atorvastatin

Atorvastatin lactone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-0000590000-e3b96c08d658c048696f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4j-1001690000-528e45dd9e4808734a16
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0abd-1100970000-fe9523277dc64166244a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kc2-3001960000-00b52cfb3bd47104ad9f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-07vm-2326940000-f543ba844ad7e8dff0f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-6136980000-00a5c69e00f52df5f127

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.00371	predicted	DeepCCS 1.0 (2019)
[M+H]+	222.39928	predicted	DeepCCS 1.0 (2019)
[M+Na]+	228.31181	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 2163
ChEBI: 94450

Predicted Properties

Property	Value	Source
Water Solubility	0.00063 mg/mL	ALOGPS
logP	4.24	ALOGPS
logP	5.39	Chemaxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.31	Chemaxon
pKa (Strongest Basic)	-2.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	111.79 Å²	Chemaxon
Rotatable Bond Count	12	Chemaxon
Refractivity	158.2 m³·mol^-1	Chemaxon
Polarizability	60.09 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Atorvastatin lactone

Structure for Atorvastatin lactone

Collision Cross Sections (CCS)