CAS 134523-03-8|calcium (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate|calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcar...

General Information

Structure

Molecular Formula

C₆₆H₆₈CaF₂N₄O₁₀

Molecular Mass

1155.3417264

Exact Mass

1154.45294182

Charge

InChI

InChI=1S/2C33H35FN2O5.Ca/c2*1-21(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;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1

InChIKey

FQCKMBLVYCEXJB-MNSAWQCASA-L

Canonic Smiles

O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.[Ca+2]

Isomeric Smiles

c1(c(n(c(c1c1ccccc1)c1ccc(cc1)F)CC[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)C(=O)Nc1ccccc1.c1(c(n(c(c1c1ccccc1)c1ccc(cc1)F)CC[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)C(=O)Nc1ccccc1.[Ca+2]

Calculated Properties

JChem

Acid pKa

4.3280535

H Acceptors

H Donor

LogD (pH = 5.5)

4.1888137

LogD (pH = 7.4)

2.4447544

Log P

5.387147

Molar Refractivity

169.0355

Polarizability

62.080032

Polar Surface Area

114.62

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Synonyms

calcium (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoateAtorvastatin calcium (Lipitor)Atorvastatin calciumSortisAtorvastatin Calcium Salt(βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Calcium SaltAtorvastatin HemicalciumLipitorCI 981YM 548Tahor

IUPAC name

calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate)

IUPAC Traditional name

calcium bis(atorvastatin(1-))

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number

Registration numbers

Properties

Product Information

Salt Data

Ca2+

Calcium

Certificate of Analysis

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Purity

95+%

Safety Information

Storage Condition

-20°C Freezer

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Physical Property

Methanol

DMSO

White Solid

176-178°C

Pharmacology Properties

HMG-CoA Reductase

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

TRC

A791750

A selective, competitive HMG-CoA reductase inhibitor. Atorvastatin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterolemia.

Molecule Details

References

PubChem Literature

From Data Sources

• Kearney, A.S., et al.: Pharm. Res., 10, 1461 (1993)

• Whitfield, L.R., et al.: Eur. J. Drug Metab. Pharmacokinet., 25, 97 (1993)

• Heinonen, T.M., et al.: Clin. Ther., 18, 853 (1993)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate)

IUPAC Traditional name

calcium bis(atorvastatin(1-))

Registration numbers

CAS Number

PubChem CID

PubChem SID

MDL Number

Molecule Details

A791750

References

PubChem Literature

From Data Sources

• Kearney, A.S., et al.: Pharm. Res., 10, 1461 (1993)

• Whitfield, L.R., et al.: Eur. J. Drug Metab. Pharmacokinet., 25, 97 (1993)

• Heinonen, T.M., et al.: Clin. Ther., 18, 853 (1993)

Bioactivity

PubChem BioAssay

Properties

Product Information

Salt Data

Ca2+

Calcium

Certificate of Analysis

Download link

Purity

95+%

Safety Information

Storage Condition

-20°C Freezer

Download link

Physical Property

Methanol

DMSO

White Solid

176-178°C

Pharmacology Properties

HMG-CoA Reductase

Molecule

ID:122548