ChemSpider 2D Image | (3alpha,5alpha,8xi,9xi,10alpha,11beta,13alpha,14alpha,17alpha)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-dienolide | C32H44O9

(3α,5α,8ξ,9ξ,10α,11β,13α,14α,17α)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-dienolide

  • Molecular FormulaC32H44O9
  • Average mass572.686 Da
  • Monoisotopic mass572.298523 Da
  • ChemSpider ID82964548

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(3α,5α,8ξ,9ξ,10α,11β,13α,14α,17α)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3α,5α,8ξ,9ξ,10α,11β,13α,14α,17α)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-dienolide [ACD/IUPAC Name]
(3α,5α,8ξ,9ξ,10α,11β,13α,14α,17α)-3-[(7-Carboxyheptanoyl)oxy]-11,14-dihydroxy-12-oxobufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3-[(7-carboxy-1-oxoheptyl)oxy]-11,14-dihydroxy-12-oxo-, (3α,5α,8ξ,9ξ,10α,11β,13α,14α,17α)- [ACD/Index Name]
30219-16-0 [RN]
8-[[(3R,5S,10R,11R,13S,14R,17S)-11,14-Dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 754.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 125.4±6.0 kJ/mol
Flash Point: 239.9±26.4 °C
Index of Refraction: 1.588
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 22.90
ACD/KOC (pH 5.5): 192.80
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 147 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 439.8±5.0 cm3

Click to predict properties on the Chemicalize site


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