ChemSpider 2D Image | (8xi,9xi,14xi,17beta)-17-(Diisopropylcarbamoyl)androsta-3,5-diene-3-carboxylic acid | C27H41NO3

(8ξ,9ξ,14ξ,17β)-17-(Diisopropylcarbamoyl)androsta-3,5-diene-3-carboxylic acid

  • Molecular FormulaC27H41NO3
  • Average mass427.619 Da
  • Monoisotopic mass427.308655 Da
  • ChemSpider ID23122832

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ,17β)-17-(Diisopropylcarbamoyl)androsta-3,5-dien-3-carbonsäure [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,17β)-17-(Diisopropylcarbamoyl)androsta-3,5-diene-3-carboxylic acid [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,17β)-17-(dipropan-2-ylcarbamoyl)androsta-3,5-diene-3-carboxylic acid
Acide (8ξ,9ξ,14ξ,17β)-17-(diisopropylcarbamoyl)androsta-3,5-diène-3-carboxylique [French] [ACD/IUPAC Name]
Androsta-3,5-diene-3-carboxylic acid, 17-[[bis(1-methylethyl)amino]carbonyl]-, (8ξ,9ξ,14ξ,17β)- [ACD/Index Name]
(10R,13S,17S)-17-Diisopropylcarbamoyl-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
17-Diisopropylcarbamoyl-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 580.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1255.53
ACD/KOC (pH 5.5): 3661.97
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 20.87
ACD/KOC (pH 7.4): 60.88
Polar Surface Area: 58 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 384.0±5.0 cm3

Click to predict properties on the Chemicalize site


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