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265989-50-2 molecular structure
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5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(2-hydroxyphenyl)-4-(2H5)phenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide

ChemBase ID: 170257
Molecular Formular: C33H33FN2O5
Molecular Mass: 556.6239232
Monoisotopic Mass: 556.23735039
SMILES and InChIs

SMILES:
c1(c(c(n(c1C(C)C)CC[C@@H]1C[C@H](CC(=O)O1)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1O
Canonical SMILES:
O[C@@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2O)OC(=O)C1
InChI:
InChI=1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-26-10-6-7-11-27(26)38)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-25-18-24(37)19-28(39)41-25/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,35,40)/t24-,25-/m1/s1
InChIKey:
MNECBMZJZFGTIK-JWQCQUIFSA-N

Cite this record

CBID:170257 http://www.chembase.cn/molecule-170257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(2-hydroxyphenyl)-4-(2H5)phenyl-2-(propan-2-yl)-1H-pyrrole-3-carboxamide
IUPAC Traditional name
5-(4-fluorophenyl)-1-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N-(2-hydroxyphenyl)-2-isopropyl-4-(2H5)phenylpyrrole-3-carboxamide
Synonyms
5-(4-Fluorophenyl)-N-(2-hydroxyphenyl)-2-(1-methylethyl)-4-phenyl-1-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1H-pyrrole-3-carboxamide-d5
2-Hydroxy Atorvastatin Lactone-d5
CAS Number
265989-50-2
PubChem SID
164226167
PubChem CID
10816722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H828957 external link Add to cart
PubChem 10816722 external link
Data Source Data ID Price
TRC
H828957 external link Add to cart Please log in.
Data Source Data ID
PubChem 10816722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.755879  H Acceptors
H Donor LogD (pH = 5.5) 5.7478137 
LogD (pH = 7.4) 5.729464  Log P 5.7480526 
Molar Refractivity 156.6871 cm3 Polarizability 61.80052 Å3
Polar Surface Area 100.79 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMF expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Beige to Yellow Solid expand Show data source
Melting Point
103-107°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H828957 external link
An isotopically labelled 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 hypercho

REFERENCES

REFERENCES

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PATENTS

PATENTS

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