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265989-36-4 molecular structure
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tert-butyl 2-[(4R,6R)-6-{2-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ChemBase ID: 169224
Molecular Formular: C40H47FN2O6
Molecular Mass: 670.8093832
Monoisotopic Mass: 670.34181545
SMILES and InChIs

SMILES:
c1(c(c(n(c1C(C)C)CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccc(cc1)O
Canonical SMILES:
O=C(OC(C)(C)C)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccc(cc2)O)OC(O1)(C)C
InChI:
InChI=1S/C40H47FN2O6/c1-25(2)36-35(38(46)42-29-17-19-30(44)20-18-29)34(26-11-9-8-10-12-26)37(27-13-15-28(41)16-14-27)43(36)22-21-31-23-32(48-40(6,7)47-31)24-33(45)49-39(3,4)5/h8-20,25,31-32,44H,21-24H2,1-7H3,(H,42,46)/t31-,32-/m1/s1
InChIKey:
AQMFQOCFGPMVGX-ROJLCIKYSA-N

Cite this record

CBID:169224 http://www.chembase.cn/molecule-169224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-[(4R,6R)-6-{2-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
IUPAC Traditional name
tert-butyl 2-[(4R,6R)-6-{2-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-5-isopropyl-3-phenylpyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Synonyms
(4R,6R)-6-[2-[2-(4-Fluorophenyl)-4-[[(4-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
(6-{2-[2-(4-Fluoro-phenyl)-4-(4-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester
CAS Number
265989-36-4
PubChem SID
162263356
PubChem CID
10580322

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F595717 external link Add to cart
PubChem 10580322 external link
Data Source Data ID Price
TRC
F595717 external link Add to cart Please log in.
Data Source Data ID
PubChem 10580322 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.433053  H Acceptors
H Donor LogD (pH = 5.5) 7.9858093 
LogD (pH = 7.4) 7.9818783  Log P 7.98586 
Molar Refractivity 190.961 cm3 Polarizability 75.357285 Å3
Polar Surface Area 99.02 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F595717 external link
An intermediate of the metabolite of Atorvastin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hyperchole

REFERENCES

REFERENCES

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PATENTS

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