| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:14:31 UTC |
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| Update Date | 2020-05-11 20:45:52 UTC |
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| BMDB ID | BMDB0005006 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Atorvastatin |
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| Description | Atorvastatin, also known as lipitor or atorlip, 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. Based on a literature review a significant number of articles have been published on Atorvastatin. |
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| Structure | |
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| Synonyms | | Value | Source |
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| (R-(R*,r*))-2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid | ChEBI | | 7-[2-(4-FLUORO-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoIC ACID | ChEBI | | Atorlip | ChEBI | | Atorpic | ChEBI | | Atorvastatina | ChEBI | | Atorvastatine | ChEBI | | Atorvastatinum | ChEBI | | Liprimar | ChEBI | | Lipitor | Kegg | | Sortis | Kegg | | (R-(R*,r*))-2-(4-fluorophenyl)-b,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate | Generator | | (R-(R*,r*))-2-(4-fluorophenyl)-b,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid | Generator | | (R-(R*,r*))-2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate | Generator | | (R-(R*,r*))-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate | Generator | | (R-(R*,r*))-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid | Generator | | 7-[2-(4-FLUORO-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoate | Generator | | Atorvastatin calcium hydrate | MeSH | | (3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid | MeSH | | Atorvastatin calcium | MeSH | | Atorvastatin calcium trihydrate | MeSH | | Atorvastatin, calcium salt | MeSH | | Liptonorm | MeSH | | Atorvastatin calcium anhydrous | MeSH | | (R-(R*,r*))-2-(4-fluorophenyl)-b,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate | Generator, HMDB | | (R-(R*,r*))-2-(4-fluorophenyl)-b,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid | Generator, HMDB | | Atorvastatin acid | HMDB | | Cardyl | HMDB | | Anhydrous, atorvastatin calcium | MeSH, HMDB | | Calcium hydrate, atorvastatin | MeSH, HMDB | | Calcium trihydrate, atorvastatin | MeSH, HMDB | | Calcium, atorvastatin | MeSH, HMDB | | Hydrate, atorvastatin calcium | MeSH, HMDB | | Trihydrate, atorvastatin calcium | MeSH, HMDB | | Calcium anhydrous, atorvastatin | MeSH, HMDB | | Calcium salt atorvastatin | MeSH, HMDB |
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| Chemical Formula | C33H35FN2O5 |
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| Average Molecular Weight | 558.6398 |
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| Monoisotopic Molecular Weight | 558.253000445 |
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| IUPAC Name | (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid |
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| Traditional Name | atorvastatin |
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| CAS Registry Number | 134523-00-5 |
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| SMILES | 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 |
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| InChI Identifier | 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)/t26-,27-/m1/s1 |
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| InChI Key | XUKUURHRXDUEBC-KAYWLYCHSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrroles |
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| Sub Class | Substituted pyrroles |
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| Direct Parent | Diphenylpyrroles |
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| Alternative Parents | |
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| Substituents | - 2,3-diphenylpyrrole
- Aromatic anilide
- Medium-chain hydroxy acid
- Pyrrole-3-carboxamide
- Pyrrole-3-carboxylic acid or derivatives
- Medium-chain fatty acid
- Beta-hydroxy acid
- Fluorobenzene
- Halobenzene
- Halogenated fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Hydroxy acid
- Fatty acyl
- Fatty acid
- Benzenoid
- Vinylogous amide
- Heteroaromatic compound
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Monocarboxylic acid or derivatives
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Alcohol
- Organohalogen compound
- Organofluoride
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | 159.1 - 190.6 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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