ChemSpider 2D Image | (3beta,5beta,16beta)-16-Acetoxy-3-{[(Z)-N~2~-(7-carboxy-1-hydroxyheptylidene)-L-arginyl]oxy}-14-hydroxybufa-20,22-dienolide | C40H60N4O10

(3β,5β,16β)-16-Acetoxy-3-{[(Z)-N2-(7-carboxy-1-hydroxyheptylidene)-L-arginyl]oxy}-14-hydroxybufa-20,22-dienolide

  • Molecular FormulaC40H60N4O10
  • Average mass756.925 Da
  • Monoisotopic mass756.430969 Da
  • ChemSpider ID57260481

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5β,16β)-16-Acetoxy-3-{[(Z)-N2-(7-carboxy-1-hydroxyheptyliden)-L-arginyl]oxy}-14-hydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,16β)-16-Acetoxy-3-{[(Z)-N2-(7-carboxy-1-hydroxyheptylidene)-L-arginyl]oxy}-14-hydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,16β)-16-Acétoxy-3-{[(Z)-N2-(7-carboxy-1-hydroxyheptylidène)-L-arginyl]oxy}-14-hydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 16-(acetyloxy)-3-[[(2S)-5-[(aminoiminomethyl)amino]-2-[[(1Z)-7-carboxy-1-hydroxyheptylidene]amino]-1-oxopentyl]oxy]-14-hydroxy-, (3β,5β,16β)- [ACD/Index Name]
464-81-3 [RN]
bufotoxin [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 879.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.2±6.0 kJ/mol
Flash Point: 485.7±37.1 °C
Index of Refraction: 1.630
Molar Refractivity: 195.3±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.96
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.54
Polar Surface Area: 231 Å2
Polarizability: 77.4±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 548.9±7.0 cm3

Click to predict properties on the Chemicalize site


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