ChemSpider 2D Image | (2alpha,3Z,5alpha,8xi,17beta)-3-{(2E)-[(2beta,3E,5beta,8xi,9beta,10alpha,13alpha,14beta,17alpha)-17-(Hexanoyloxy)-2-methylandrostan-3-ylidene]hydrazono}-2-methylandrostan-17-yl hexanoate | C52H84N2O4

(2α,3Z,5α,8ξ,17β)-3-{(2E)-[(2β,3E,5β,8ξ,9β,10α,13α,14β,17α)-17-(Hexanoyloxy)-2-methylandrostan-3-ylidene]hydrazono}-2-methylandrostan-17-yl hexanoate

  • Molecular FormulaC52H84N2O4
  • Average mass801.234 Da
  • Monoisotopic mass800.643127 Da
  • ChemSpider ID8254591

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 16 defined stereocentres

More details:

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

(2α,3Z,5α,8ξ,17β)-3-{(2E)-[(2β,3E,5β,8ξ,9β,10α,13α,14β,17α)-17-(Hexanoyloxy)-2-methylandrostan-3-yliden]hydrazono}-2-methylandrostan-17-yl-hexanoat [German] [ACD/IUPAC Name]
(2α,3Z,5α,8ξ,17β)-3-{(2E)-[(2β,3E,5β,8ξ,9β,10α,13α,14β,17α)-17-(Hexanoyloxy)-2-methylandrostan-3-ylidene]hydrazono}-2-methylandrostan-17-yl hexanoate [ACD/IUPAC Name]
Hexanoate de (2α,3Z,5α,8ξ,17β)-3-{(2E)-[(2β,3E,5β,8ξ,9β,10α,13α,14β,17α)-17-(hexanoyloxy)-2-méthylandrostan-3-ylidène]hydrazono}-2-méthylandrostan-17-yle [French] [ACD/IUPAC Name]
Hexanoic acid, (2α,3Z,5α,8ξ,17β)-2-methyl-3-[(2E)-2-[(2β,3E,5β,8ξ,9β,10α,13α,14β,17α)-2-methyl-17-[(1-oxohexyl)oxy]androstan-3-ylidene]hydrazinylidene]androstan-17 
-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 771.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 107.9±27.3 °C
Index of Refraction: 1.612
Molar Refractivity: 233.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 14.98
ACD/LogD (pH 5.5): 12.13
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 77 Å2
Polarizability: 92.4±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 670.6±7.0 cm3

Click to predict properties on the Chemicalize site


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