ChemSpider 2D Image | 3-{(3alpha,4beta,5beta,8alpha,9beta,10alpha,13alpha,14beta,15beta)-18-[(7-Acetamidoheptyl)amino]-3-isopropenyl-15-isopropyl-4,9-dimethyl-18-oxoandrostan-4-yl}propanoic acid | C39H66N2O4

3-{(3α,4β,5β,8α,9β,10α,13α,14β,15β)-18-[(7-Acetamidoheptyl)amino]-3-isopropenyl-15-isopropyl-4,9-dimethyl-18-oxoandrostan-4-yl}propanoic acid

  • Molecular FormulaC39H66N2O4
  • Average mass626.952 Da
  • Monoisotopic mass626.502258 Da
  • ChemSpider ID31141528

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

3-{(3α,4β,5β,8α,9β,10α,13α,14β,15β)-18-[(7-Acetamidoheptyl)amino]-3-isopropenyl-15-isopropyl-4,9-dimethyl-18-oxoandrostan-4-yl}propanoic acid [ACD/IUPAC Name]
3-{(3α,4β,5β,8α,9β,10α,13α,14β,15β)-18-[(7-Acetamidoheptyl)amino]-3-isopropenyl-15-isopropyl-4,9-dimethyl-18-oxoandrostan-4-yl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{(3α,4β,5β,8α,9β,10α,13α,14β,15β)-18-[(7-acétamidoheptyl)amino]-3-isopropényl-15-isopropyl-4,9-diméthyl-18-oxoandrostan-4-yl}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[(3α,4β,5β,8α,9β,10α,13α,14β,15β)-18-[[7-(acetylamino)heptyl]amino]-4,9-dimethyl-3-(1-methylethenyl)-15-(1-methylethyl)-18-oxoandrostan-4-yl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 769.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 121.9±6.0 kJ/mol
Flash Point: 419.4±32.9 °C
Index of Refraction: 1.509
Molar Refractivity: 182.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 9.35
ACD/LogD (pH 5.5): 7.83
ACD/BCF (pH 5.5): 331890.00
ACD/KOC (pH 5.5): 181210.16
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 5287.22
ACD/KOC (pH 7.4): 2886.79
Polar Surface Area: 96 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 611.7±3.0 cm3

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