Atorvastatin lactone

CAT: 0804-HY-101873-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-101873-01Size:5 mg

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Description

Atorvastatin lactone is a proagent form of atorvastatin. Atorvastatin is an orally active 3-hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase inhibitor[1].

CAS Number

125995-03-1

UNSPSC

12352005

Hazard Statement

H315, H319, H335

Target

HMG-CoA Reductase (HMGCR)

Type

Reference compound

Related Pathways

Metabolic Enzyme/Protease

Applications

Metabolism-sugar/lipid metabolism

Field of Research

Metabolic Disease; Inflammation/Immunology

Assay Protocol

https://www.medchemexpress.com/atorvastatin-lactone.html

Concentration

10mM

Purity

96.65

Solubility

DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)

Smiles

O=C(C1=C(C(C)C)N(CC[C@@H]2C[C@@H](O)CC(O2)=O)C(C3=CC=C(F)C=C3)=C1C4=CC=CC=C4)NC5=CC=CC=C5

Molecular Formula

C33H33FN2O4

Molecular Weight

540.62

Precautions

H315, H319, H335

References & Citations

[1]Valesky RJ, et al. Automated enzyme inhibition assay method for the determination of atorvastatin-derived HMG-CoA reductase inhibitors in human plasma using radioactivity detection. J Pharmacol Toxicol Methods. 2008 Jan-Feb;57 (1) :61-9.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

Atorvastatin lactone

Atorvastatin lactone is a member of pyrroles.

CAS Number	125995-03-1
PubChem CID	6483036
IUPAC Name	5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
Molecular Formula	C33H33FN2O4
Molecular Weight	540.6
XLogP	5.7
Topological Polar Surface Area	80.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	40
Formal Charge	0
Complexity	834

SMILES

CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5

InChI

InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)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)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1

InChIKey

OUCSEDFVYPBLLF-KAYWLYCHSA-N

Chemical Structure

2D Structure

CAS: 125995-03-1

CID: 6483036

Formula: C33H33FN2O4

MW: 540.6

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	540.6
XLogP3	5.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	540.24243570
Monoisotopic Mass	540.24243570
Topological Polar Surface Area	80.6 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	834
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-B0589-01	Atorvastatin
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HY-135379-01	Atorvastatin acetonide
HY-135151	Difluoro atorvastatin
HY-108257-01	Atorvastatin (sodium)
HY-B0589H	Atorvastatin (strontium)
HY-135755-01	δ-Lactone
HY-135381	3-Oxo Atorvastatin
HY-135378-01	Atorvastatin ethyl ester

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RM-A202218-01	Atorvastatin Dehydro Lactone
VWC79115-01	Atorvastatin lactam lactone

Atorvastatin lactone

Chemical Information

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