ChemSpider 2D Image | Enrasentan | C29H30O8

Enrasentan

  • Molecular FormulaC29H30O8
  • Average mass506.544 Da
  • Monoisotopic mass506.194061 Da
  • ChemSpider ID155044

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
(1S,2R,3S)-1-(1,3-Benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2-indancarbonsäure [German] [ACD/IUPAC Name]
(1S,2R,3S)-1-(1,3-Benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2-indanecarboxylic acid [ACD/IUPAC Name]
167256-08-8 [RN]
1H-Indene-2-carboxylic acid, 1-(1,3-benzodioxol-5-yl)-2,3-dihydro-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-, (1S,2R,3S)- [ACD/Index Name]
Acide (1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyéthoxy)-4-méthoxyphényl]-5-propoxy-2-indanecarboxylique [French] [ACD/IUPAC Name]
Enrasentan [INN]
Enrasentan [French] [INN]
Enrasentano [Spanish] [INN]
Enrasentanum [Latin] [INN]
More...

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

7784 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of indanes that is 2,3-dihydro-1H-indene which is substituted by a 1,3-benzodioxol-5-yl group, carboxy group, 2-(2-hydroxyethoxy)-4-methoxyphenyl group and a propoxy group at pos itions 1S, 2R, 3S and 5, respectively. It is an orally active mixed endothelin A/B receptor antagonist with a 100-fold greater affinity for the endothelin A receptor. The drug was being developed by G SK for the treatment of congestive heart failure and pulmonary hypertension (clinical trials discontinued). ChEBI CHEBI:156258

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 226.1±25.0 °C
Index of Refraction: 1.610
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 57.36
ACD/KOC (pH 5.5): 261.57
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.47
Polar Surface Area: 104 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 389.4±3.0 cm3

Click to predict properties on the Chemicalize site


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