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40666-16-8 molecular structure
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7-(3,5-dihydroxy-2-{3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl)hept-5-enoic acid

ChemBase ID: 105226
Molecular Formular: C23H29F3O6
Molecular Mass: 458.4679696
Monoisotopic Mass: 458.19162331
SMILES and InChIs

SMILES:
OC(COc1cc(ccc1)C(F)(F)F)/C=C/C1C(O)CC(O)C1C/C=C/CCCC(=O)O
Canonical SMILES:
OC(=O)CCC/C=C/CC1C(O)CC(C1/C=C/C(COc1cccc(c1)C(F)(F)F)O)O
InChI:
InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)
InChIKey:
WWSWYXNVCBLWNZ-UHFFFAOYSA-N

Cite this record

CBID:105226 http://www.chembase.cn/molecule-105226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(3,5-dihydroxy-2-{3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl)hept-5-enoic acid
IUPAC Traditional name
7-(3,5-dihydroxy-2-{3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl)hept-5-enoic acid
Synonyms
(±)16-(m-Trifluoromethylphenoxy)-tetranor-prostaglandin F2α
FLUPROSTENOL
CAS Number
40666-16-8
EC Number
255-029-3
PubChem SID
162092334
PubChem CID
5353626

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159115 external link Add to cart Please log in.
Data Source Data ID
PubChem 5353626 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3552938  H Acceptors
H Donor LogD (pH = 5.5) 1.7469386 
LogD (pH = 7.4) -0.0021406882  Log P 2.9199162 
Molar Refractivity 113.921 cm3 Polarizability 42.78994 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159115 external link
Purity: 98%
Ethanol solution

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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