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265989-37-5 molecular structure
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tert-butyl 2-[(4R,6R)-6-[2-(3-{[4-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-4-(2H5)phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ChemBase ID: 161859
Molecular Formular: C47H53FN2O6
Molecular Mass: 760.9319232
Monoisotopic Mass: 760.38876565
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)OCc1ccccc1
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)OCc2ccccc2)OC(O1)(C)C
InChI:
InChI=1S/C47H53FN2O6/c1-31(2)43-42(45(52)49-36-22-24-37(25-23-36)53-30-32-14-10-8-11-15-32)41(33-16-12-9-13-17-33)44(34-18-20-35(48)21-19-34)50(43)27-26-38-28-39(55-47(6,7)54-38)29-40(51)56-46(3,4)5/h8-25,31,38-39H,26-30H2,1-7H3,(H,49,52)/t38-,39-/m1/s1
InChIKey:
LKMXIMMZUBCVBP-LJEWAXOPSA-N

Cite this record

CBID:161859 http://www.chembase.cn/molecule-161859.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-(3-{[4-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-4-(2H5)phenyl-2-(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-(3-{[4-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-2-isopropyl-4-(2H5)phenylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Synonyms
(4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-(phenyl-d5)-4-[[[4-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
(6-{2-[3-(4-Benzyloxy-phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester
CAS Number
265989-37-5
PubChem SID
162255994
PubChem CID
10747739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B287652 external link Add to cart
PubChem 10747739 external link
Data Source Data ID Price
TRC
B287652 external link Add to cart Please log in.
Data Source Data ID
PubChem 10747739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.609678  H Acceptors
H Donor LogD (pH = 5.5) 9.856227 
LogD (pH = 7.4) 9.856201  Log P 9.856227 
Molar Refractivity 220.0559 cm3 Polarizability 86.9011 Å3
Polar Surface Area 88.02 Å2 Rotatable Bonds 15 
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
Light-Pink 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 - B287652 external link
A deuterated 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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