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27376-76-7 molecular structure
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(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

ChemBase ID: 132187
Molecular Formular: C20H34O5
Molecular Mass: 354.48096
Monoisotopic Mass: 354.24062419
SMILES and InChIs

SMILES:
CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
Canonical SMILES:
CCCCCC(=O)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O
InChI:
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1
InChIKey:
VKTIONYPMSCHQI-XAGFEHLVSA-N

Cite this record

CBID:132187 http://www.chembase.cn/molecule-132187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
IUPAC Traditional name
13,14-dihydro-15-keto-PGF2α
Synonyms
13,14-Dihydro-15-ketoprostaglandin F2α
CAS Number
27376-76-7
MDL Number
MFCD00135243
PubChem SID
24893819
162226464
PubChem CID
5283039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D4143 external link Add to cart Please log in.
Data Source Data ID
PubChem 5283039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3063054  H Acceptors
H Donor LogD (pH = 5.5) 1.8059256 
LogD (pH = 7.4) 0.06617563  Log P 3.0245695 
Molar Refractivity 98.48 cm3 Polarizability 38.432873 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 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
Storage Temperature
-20°C expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D4143 external link
Biochem/physiol Actions
Enzyme derived prostaglandin that acts as a hormone in uterine functions and may effect glucose uptake.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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