Metabolite Dinor-iloprost

Name
Dinor-iloprost
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 332.44
Monoisotopic: 332.198759382
Chemical Formula
C20H28O4
InChI Key
WZUTYZKTEGDTOS-QJSWPKHWSA-N
InChI
InChI=1S/C20H28O4/c1-3-4-5-13(2)18(21)8-7-16-17-11-14(6-9-20(23)24)10-15(17)12-19(16)22/h6-8,13,15-19,21-22H,5,9-12H2,1-2H3,(H,23,24)/b8-7+,14-6+/t13?,15-,16+,17-,18+,19+/m0/s1
IUPAC Name
3-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalen-2-ylidene]propanoic acid
SMILES
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CC(O)=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
logP2.68Chemaxon
pKa (Strongest Acidic)4.49Chemaxon
pKa (Strongest Basic)-0.87Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area77.76 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity95.98 m3·mol-1Chemaxon
Polarizability38.38 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon