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1105067-91-1 molecular structure
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tert-butyl 2-[(4R,6R)-6-{2-[2,3-diphenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

ChemBase ID: 165572
Molecular Formular: C40H48N2O5
Molecular Mass: 636.81952
Monoisotopic Mass: 636.35632265
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)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
Canonical SMILES:
O=C(OC(C)(C)C)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccccc2)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C
InChI:
InChI=1S/C40H48N2O5/c1-27(2)36-35(38(44)41-30-21-15-10-16-22-30)34(28-17-11-8-12-18-28)37(29-19-13-9-14-20-29)42(36)24-23-31-25-32(46-40(6,7)45-31)26-33(43)47-39(3,4)5/h8-22,27,31-32H,23-26H2,1-7H3,(H,41,44)/t31-,32-/m1/s1
InChIKey:
UPDCRTVBGYCHGP-ROJLCIKYSA-N

Cite this record

CBID:165572 http://www.chembase.cn/molecule-165572.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-[2,3-diphenyl-4-(phenylcarbamoyl)-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-isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
Synonyms
(4R,6R)-2,2-Dimethyl-6-[2-[2-(1-methylethyl)-4,5-diphenyl-3-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
Defluoro Atorvastatin Acetonide tert-Butyl Ester
CAS Number
1105067-91-1
PubChem SID
162259705
PubChem CID
46780575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D229000 external link Add to cart
PubChem 46780575 external link
Data Source Data ID Price
TRC
D229000 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.824043  H Acceptors
H Donor LogD (pH = 5.5) 8.146723 
LogD (pH = 7.4) 8.146708  Log P 8.146723 
Molar Refractivity 188.7637 cm3 Polarizability 75.16847 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow 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 - D229000 external link
An intermediate in the preparation of Atorvastatin impurities

REFERENCES

REFERENCES

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  • • Graul, A., et al.: Drugs Future, 22, 956 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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