ChemSpider 2D Image | (6R,7R)-6,7-Dihydroxy-3,3-dimethyl-7-[(2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]octaneperoxo ic acid | C29H46O9

(6R,7R)-6,7-Dihydroxy-3,3-dimethyl-7-[(2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]octaneperoxo ic acid

  • Molecular FormulaC29H46O9
  • Average mass538.670 Da
  • Monoisotopic mass538.314209 Da
  • ChemSpider ID21247474

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(6R,7R)-6,7-Dihydroxy-3,3-dimethyl-7-[(2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]octaneperoxo ic acid [ACD/IUPAC Name]
(6R,7R)-6,7-Dihydroxy-3,3-dimethyl-7-[(2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]octanperoxos äure [German] [ACD/IUPAC Name]
Acide (6R,7R)-6,7-dihydroxy-3,3-diméthyl-7-[(2S,3R,5R,9R,10R,13R,17S)-2,3,14-trihydroxy-10,13-diméthyl-6-oxo-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]octane peroxoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 731.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.9±6.0 kJ/mol
Flash Point: 234.7±29.2 °C
Index of Refraction: 1.593
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 74.04
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 56.93
Polar Surface Area: 165 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 410.1±5.0 cm3

Click to predict properties on the Chemicalize site


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