ChemSpider 2D Image | 4-({(2E)-2-[(3aS,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalenylidene]ethyl}oxy)butanoic acid | C24H34O5

4-({(2E)-2-[(3aS,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalenylidene]ethyl}oxy)butanoic acid

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID65793684

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-({(2E)-2-[(3aS,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiin-1-yl]hexahydro-2(1H)-pentalenyliden]ethyl}oxy)butansäure [German] [ACD/IUPAC Name]
4-({(2E)-2-[(3aS,4S,5R,6aS)-5-Hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalenylidene]ethyl}oxy)butanoic acid [ACD/IUPAC Name]
Acide 4-({(2E)-2-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-méthyl-1,6-nonadiyn-1-yl]hexahydro-2(1H)-pentalénylidène]éthyl}oxy)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(2E)-2-[(3aS,4S,5R,6aS)-hexahydro-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyl-1,6-nonadiyn-1-yl]-2(1H)-pentalenylidene]ethyl]oxy]- [ACD/Index Name]
eptaloprost [INN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 607.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 204.2±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 111.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 23.56
ACD/KOC (pH 5.5): 182.06
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 87 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 343.2±5.0 cm3

Click to predict properties on the Chemicalize site


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