U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C34H37FN2O5
Molecular Weight 572.6664
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ATORVASTATIN METHYL ESTER

SMILES

COC(=O)C[C@H](O)C[C@H](O)CCN1C(C(C)C)=C(C(=O)NC2=CC=CC=C2)C(=C1C3=CC=C(F)C=C3)C4=CC=CC=C4

InChI

InChIKey=IRKGCTGBOBRSMG-VSGBNLITSA-N
InChI=1S/C34H37FN2O5/c1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(39)21-29(40)42-3/h4-17,22,27-28,38-39H,18-21H2,1-3H3,(H,36,41)/t27-,28-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ATORVASTATIN METHYL ESTER
Common Name English
METHYL (3R,5R)-7-(2-(4-FLUOROPHENYL)-5-ISOPROPYL-3-PHENYL-4-(PHENYLCARBAMOYL)-1H-PYRROL-1-YL)-3,5-DIHYDROXYHEPTANOATE
Systematic Name English
METHYL (.BETA.R,.DELTA.R)-2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-1H-PYRROLE-1-HEPTANOATE
Systematic Name English
1H-PYRROLE-1-HEPTANOIC ACID, 2-(4-FLUOROPHENYL)-.BETA.,.DELTA.-DIHYDROXY-5-(1-METHYLETHYL)-3-PHENYL-4-((PHENYLAMINO)CARBONYL)-, METHYL ESTER, (.BETA.R,.DELTA.R)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID40435534
Created by admin on Sat Dec 16 11:16:59 GMT 2023 , Edited by admin on Sat Dec 16 11:16:59 GMT 2023
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CAS
345891-62-5
Created by admin on Sat Dec 16 11:16:59 GMT 2023 , Edited by admin on Sat Dec 16 11:16:59 GMT 2023
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PUBCHEM
10099576
Created by admin on Sat Dec 16 11:16:59 GMT 2023 , Edited by admin on Sat Dec 16 11:16:59 GMT 2023
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RS_ITEM_NUM
1A00020
Created by admin on Sat Dec 16 11:16:59 GMT 2023 , Edited by admin on Sat Dec 16 11:16:59 GMT 2023
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FDA UNII
2YR32CX5GQ
Created by admin on Sat Dec 16 11:16:59 GMT 2023 , Edited by admin on Sat Dec 16 11:16:59 GMT 2023
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