ContaminantDB: Rosuvastatin calcium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:25:05 UTC

Update Date

2026-04-05 15:18:00 UTC

Accession Number

CHEM018646

Identification

Common Name

Rosuvastatin calcium

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Calcium, rosuvastatin	MeSH
Crestor	MeSH
Rosuvastatin	MeSH
Calcium bis(7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)	Generator
Calcium bis(7-[4-(4-fluorophenyl)-2-(N-methylmethanesulphonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)	Generator
Calcium bis(7-[4-(4-fluorophenyl)-2-(N-methylmethanesulphonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid)	Generator

Chemical Formula

C₄₄H₅₄CaF₂N₆O₁₂S₂

Average Molecular Mass

1001.137 g/mol

Monoisotopic Mass

1000.284 g/mol

CAS Registry Number

147098-20-2

IUPAC Name

Not Available

Traditional Name

calcium bis((3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

SMILES

[Ca++].[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(N=C(N=C1C1=CC=C(F)C=C1)N(C)S(C)(=O)=O)C(C)C.[H]\C(=C(\[H])[C@@]([H])(O)C[C@@]([H])(O)CC([O-])=O)C1=C(N=C(N=C1C1=CC=C(F)C=C1)N(C)S(C)(=O)=O)C(C)C

InChI Identifier

InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;

InChI Key

LALFOYNTGMUKGG-JGMJEEPBSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
Medium-chain hydroxy acid
Medium-chain fatty acid
Beta-hydroxy acid
Fluorobenzene
Halobenzene
Halogenated fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Hydroxy acid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Aryl halide
Unsaturated fatty acid
Aryl fluoride
Organosulfonic acid amide
Organic sulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfonyl
Carboxylic acid salt
Secondary alcohol
Organic metal halide
Azacycle
Carboxylic acid derivative
Organic calcium salt
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Organic salt
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Alcohol
Organic nitrogen compound
Organic zwitterion
Organohalogen compound
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	4.19	ALOGPS
logP	1.92	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	143.75 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	132.28 m³·mol⁻¹	ChemAxon
Polarizability	47.97 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

Spectra

Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT000154

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

16114800

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Rosuvastatin calcium (CHEM018646)

Structure for CHEM018646: Rosuvastatin calcium