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Record Information
Version1.0
Creation Date2016-05-19 01:52:58 UTC
Update Date2016-11-09 01:09:23 UTC
Accession NumberCHEM004629
Identification
Common NameALGINATE, CALCIUM
ClassSmall Molecule
DescriptionAn organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
AtorvastanChEBI
Calcium (betar,deltar)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)ChEBI
LipitorChEBI
LiprimarChEBI
Calcium (betar,deltar)-2-(p-fluorophenyl)-b,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)Generator
Calcium (betar,deltar)-2-(p-fluorophenyl)-b,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid (1:2)Generator
Calcium (betar,deltar)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid (1:2)Generator
Calcium (betar,deltar)-2-(p-fluorophenyl)-β,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)Generator
Calcium (betar,deltar)-2-(p-fluorophenyl)-β,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid (1:2)Generator
Calcium (betar,deltar)-2-(P-fluorophenyl)-b,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)Generator
Calcium (betar,deltar)-2-(P-fluorophenyl)-b,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid (1:2)Generator
Calcium, atorvastatinMeSH
Trihydrate, atorvastatin calciumMeSH
Atorvastatin calcium trihydrateMeSH
LiptonormMeSH
Calcium salt atorvastatinMeSH
Anhydrous, atorvastatin calciumMeSH
Calcium hydrate, atorvastatinMeSH
Calcium trihydrate, atorvastatinMeSH
Hydrate, atorvastatin calciumMeSH
Atorvastatin calcium anhydrousMeSH
Atorvastatin, calcium saltMeSH
Calcium anhydrous, atorvastatinMeSH
AtorvastatinMeSH
Atorvastatin calcium hydrateMeSH
(3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acidMeSH
Chemical FormulaC66H68CaF2N4O10
Average Molecular Mass1155.342 g/mol
Monoisotopic Mass1154.453 g/mol
CAS Registry Number9005-35-0
IUPAC Namecalcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate)
Traditional Namecalcium bis(atorvastatin(1-))
SMILES[Ca++].CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1.CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC([O-])=O)C1=CC=C(F)C=C1)C1=CC=CC=C1
InChI IdentifierInChI=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
InChI KeyFQCKMBLVYCEXJB-MNSAWQCASA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentDiphenylpyrroles
Alternative Parents
Substituents
  • 2,3-diphenylpyrrole
  • Aromatic anilide
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Pyrrole-3-carboxylic acid or derivatives
  • Pyrrole-3-carboxamide
  • Heterocyclic fatty acid
  • Halogenated fatty acid
  • Halobenzene
  • Fluorobenzene
  • Beta-hydroxy acid
  • Hydroxy fatty acid
  • Aryl halide
  • Fatty acid
  • Fatty acyl
  • Aryl fluoride
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid salt
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Organic calcium salt
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic metal halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic salt
  • Organic nitrogen compound
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organohalogen compound
  • Organofluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.2e-05 g/LALOGPS
logP6.98ALOGPS
logP5.39ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)4.33ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area114.62 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity169.04 m³·mol⁻¹ChemAxon
Polarizability58.73 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000011
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAtorvastatin
Chemspider IDNot Available
ChEBI ID50686
PubChem Compound ID60822
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available