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94061-83-3 molecular structure
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(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]ethenyl]-4-hydroxyoxan-2-one

ChemBase ID: 169309
Molecular Formular: C24H24FNO3
Molecular Mass: 393.4506632
Monoisotopic Mass: 393.17402185
SMILES and InChIs

SMILES:
c1cccc2c1c(c(n2C(C)C)/C=C/[C@@H]1C[C@H](CC(=O)O1)O)c1ccc(cc1)F
Canonical SMILES:
O[C@H]1CC(=O)O[C@@H](C1)/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2
InChI:
InChI=1S/C24H24FNO3/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-19-13-18(27)14-23(28)29-19/h3-12,15,18-19,27H,13-14H2,1-2H3/b12-11+/t18-,19-/m1/s1
InChIKey:
VPXDEUFAXJFWBG-MCBHFWOFSA-N

Cite this record

CBID:169309 http://www.chembase.cn/molecule-169309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]ethenyl]-4-hydroxyoxan-2-one
IUPAC Traditional name
(4R,6S)-6-[(E)-2-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]ethenyl]-4-hydroxyoxan-2-one
Synonyms
Fluindostatin
XU 62-320
Lescol
Lipaxan
Primexin
(4R,6S)-6-[(1E)-2-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]ethenyl]tetrahydro-4-hydroxy-2H-Pyran-2-one
Fluvastatin Lactone
CAS Number
94061-83-3
PubChem SID
162263441
PubChem CID
29980473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F601255 external link Add to cart
PubChem 29980473 external link
Data Source Data ID Price
TRC
F601255 external link Add to cart Please log in.
Data Source Data ID
PubChem 29980473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.903428  H Acceptors
H Donor LogD (pH = 5.5) 4.4904203 
LogD (pH = 7.4) 4.4904203  Log P 4.4904203 
Molar Refractivity 111.3631 cm3 Polarizability 44.96492 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
160-162°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F601255 external link
A synthetic HMG-CoA reductase inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yuan, J., et al.: Atherosclerosis, 87, 147 (1991)
  • • Tse, F.L.S., et al.: J. Clin. Pharmacol., 32, 630 (1991)
  • • Dain, J.G., et al.: Drug Metab. Disposit., 21, 567 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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