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61849-14-7 molecular structure
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sodium 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-3-ylidene]pentanoate

ChemBase ID: 156452
Molecular Formular: C20H31NaO5
Molecular Mass: 374.44691
Monoisotopic Mass: 374.20691837
SMILES and InChIs

SMILES:
CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@H]2[C@@H]1/C(=C\CCCC(=O)[O-])/CO2)O)O.[Na+]
Canonical SMILES:
CCCCC[C@@H](C=C[C@H]1[C@H](O)C[C@H]2[C@@H]1/C(=C\CCCC(=O)[O-])/CO2)O.[Na+]
InChI:
InChI=1S/C20H32O5.Na/c1-2-3-4-8-15(21)10-11-16-17(22)12-18-20(16)14(13-25-18)7-5-6-9-19(23)24;/h7,10-11,15-18,20-22H,2-6,8-9,12-13H2,1H3,(H,23,24);/q;+1/p-1/t15-,16-,17+,18-,20+;/m0./s1
InChIKey:
OURCVRVJQMLUNA-LKBJAGTKSA-M

Cite this record

CBID:156452 http://www.chembase.cn/molecule-156452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-1-yl]-hexahydro-2H-cyclopenta[b]furan-3-ylidene]pentanoate
IUPAC Traditional name
sodium 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-en-1-yl]-hexahydrocyclopenta[b]furan-3-ylidene]pentanoate
Synonyms
(5Z,9α,11α,13E,15S)-6,9-Epoxy-11,15-dihydroxyprosta-5,13-dien-1-oic acid sodium salt
PGI2-Na
Prostacyclin sodium salt
Epoprostenol sodium salt
Prostaglandin I2 sodium salt
Epoprostenol 钠
CAS Number
61849-14-7
EC Number
263-273-7
MDL Number
MFCD00135629
Beilstein Number
6472195
PubChem SID
162250590
PubChem CID
71312320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
82478 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.398562  H Acceptors
H Donor LogD (pH = 5.5) 1.1578689 
LogD (pH = 7.4) -0.59833145  Log P 2.2907794 
Molar Refractivity 109.2534 cm3 Polarizability 37.96977 Å3
Polar Surface Area 89.82 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble50 mg/mL, clear, colorless to faintly yellow expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
22-26-36 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C20H31NaO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 82478 external link
Biochem/physiol Actions
Prostacyclin therapy improves hemodynamics in pulmonary arterial hypertension.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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