Basic information
- CAS
81443-73-4- Standard SMILES
O=C(O)CC/C=C\CC[C@H]1[C@H](N2CCOCC2)C(=O)C[C@H]1OCc1ccc(-c2ccccc2)cc1- InChIKey
IOFUFYLETVNNRF-FKQKSGFWSA-N- Molecular formula
- C29H35NO5
- Average molar mass
- 477.6 g/mol
- Monoisotopic mass
- 477.25152322
Overview
(1S,2S,5R)-AH23848 is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have S-, S- and R-configuration respectively. It is a conjugate acid of a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848.
Names & identifiers
- Preferred name
- rel-(4Z)-7-((1R,2R,5S)-5-((1,1'-Biphenyl)-4-ylmethoxy)-2-(4-morpholinyl)-3-oxocyclopentyl)-4-heptenoic acid
- IUPAC
- (Z)-7-[(1S,2S,5R)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
- English name
- AH 23848
- Molecular formula
- C29H35NO5
- Molecular weight
- 477.59
Names & synonyms
81443-73-49NEV21ZEL6DTXSID701109678AH 23848REL-(4Z)-7-((1R,2R,5S)-5-((1,1'-BIPHENYL)-4-YLMETHOXY)-2-(4-MORPHOLINYL)-3-OXOCYCLOPENTYL)-4-HEPTENOIC ACIDRefChem:930624DTXCID8015413104-Heptenoic acid, 7-(5-((1,1'-biphenyl)-4-ylmethoxy)-2-(4-morpholinyl)-3-oxocyclopentyl)-, (1alpha(Z),2beta,5alpha)-(+-)-AH-238487-(5-(((1,1-biphenyl)-4-yl)methoxy)-2-(4-morpholinyl)-3-oxocyclopentyl)-4-heptanoic acid(Z)-7-[(1S,2S,5R)-2-Morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid4-Heptenoic acid, 7-(5-((1,1'-biphenyl)-4-ylmethoxy)-2-(4-morpholinyl)-3-oxocyclopentyl)-, (1-alpha(Z),2-beta,5-alpha)-(+-)-
Show more names
ah23848IOFUFYLETVNNRF-OSAZKUMMSA-NAH23848 hydrate hemicalcium salt(1-alpha(z),2-beta,5-alpha)-(+-)-lopentyl)4-heptenoicacid,7-(5-((1,1’-biphenyl)-4-ylmethoxy)-2-(4-morpholinyl)-3-oxocyc-(+/-)-7-methoxy>-2-(4-morpholinyl)-3-oxocyclopentyl>-4-heptenoic acid
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 689
Physicochemical properties
- Boiling point
- 657.483 · 657.483±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.215 · 1.215±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 18 mg/mL · DMSO: 18 mg/mL at ≤60 °C
- form
- solid
- pka
- 4.603 · 4.603±0.10(predicted)
- color
- off-white
- FDA UNII
- 9 NEV21ZEL6 · 9NEV21ZEL6
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: (1S,2S,5R)-AH23848 is a (4Z)-7-{5-[([1,1'-biphenyl]-4-yl)methoxy]-2-(morpholin-4-yl)-3-oxocyclopentyl}hept-4-enoic acid in which the stereocentres at positions 1, 2 and 5 have S-, S- and R-configuration respectively. It is a conjugate acid of a (1S,2S,5R)-AH23848(1-). It is an enantiomer of a (1R,2R,5S)-AH23848.
Related reactions
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Compound notes
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