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56985-40-1 molecular structure
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(5Z)-7-[(5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

ChemBase ID: 134210
Molecular Formular: C21H34O4
Molecular Mass: 350.49226
Monoisotopic Mass: 350.24570957
SMILES and InChIs

SMILES:
CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC1OC2)C/C=C\CCCC(=O)O)O
Canonical SMILES:
CCCCC[C@@H](/C=C/[C@H]1C2OCC([C@@H]1C/C=C\CCCC(=O)O)C2)O
InChI:
InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18-,19+,20?/m0/s1
InChIKey:
LQANGKSBLPMBTJ-REGKDVDGSA-N

Cite this record

CBID:134210 http://www.chembase.cn/molecule-134210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z)-7-[(5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
IUPAC Traditional name
(5Z)-7-[(5S,6R)-6-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
Synonyms
U-46619
U46619
9,11-Dideoxy-11α,9α-epoxymethanoprostaglandin F2α
9,11-二脱氧基-11α,9α-亚甲基环氧前列腺素 F2α
CAS Number
56985-40-1
MDL Number
MFCD00135238
Beilstein Number
4267334
PubChem SID
162228487
24894197
PubChem CID
16219283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D8174 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.44069  H Acceptors
H Donor LogD (pH = 5.5) 2.988446 
LogD (pH = 7.4) 1.2263048  Log P 4.082611 
Molar Refractivity 101.812 cm3 Polarizability 39.287865 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solution expand Show data source
Flash Point
-10 °C expand Show data source
14 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1231 expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36-66-67 expand Show data source
Safety Statements
16-26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H336 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1231 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
10 mg/mL in methyl acetate expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D8174 external link
Biochem/physiol Actions
Thromboxane receptor agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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