ChemSpider 2D Image | (2S,3aS,4S,4aR,5S,6S,8S,8aS,10R)-10-Acetoxy-5-(acetoxymethyl)-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-5,6,8-trihydroxy-3a-isopropenyl-1,8a-dimethyl-9-oxo-2,3,3a,4,4a,5,6,7,8,8a,9
,10-dodecahydrobenzo[f]azulen-4-yl benzoate | C47H51NO14

(2S,3aS,4S,4aR,5S,6S,8S,8aS,10R)-10-Acetoxy-5-(acetoxymethyl)-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-5,6,8-trihydroxy-3a-isopropenyl-1,8a-dimethyl-9-oxo-2,3,3a,4,4a,5,6,7,8,8a,9 ,10-dodecahydrobenzo[f]azulen-4-yl benzoate

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330933 Da
  • ChemSpider ID8548817
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2S,3aS,4S,4aR,5S,6S,8S,8aS,10R)-10-Acetoxy-5-(acetoxymethyl)-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-5,6,8-trihydroxy-3a-isopropenyl-1,8a-dimethyl-9-oxo-2,3,3a,4,4a,5,6,7,8,8a,9 ,10-dodecahydrobenzo[f]azulen-4-yl benzoate [ACD/IUPAC Name]
(2S,3aS,4S,4aR,5S,6S,8S,8aS,10R)-10-Acetoxy-5-(acetoxymethyl)-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-5,6,8-trihydroxy-3a-isopropenyl-1,8a-dimethyl-9-oxo-2,3,3a,4,4a,5,6,7,8,8a,9 ,10-dodecahydrobenzo[f]azulen-4-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2S,3aS,4S,4aR,5S,6S,8S,8aS,10R)-10-(acetyloxy)-5-[(acetyloxy)methyl]-4-(benzoyloxy)-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-5,6,8-trihydroxy -1,8a-dimethyl-3a-(1-methylethenyl)-9-oxobenz[f]azulen-2-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (2S,3aS,4S,4aR,5S,6S,8S,8aS,10R)-10-acétoxy-5-(acétoxyméthyl)-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-5,6,8-trihydroxy-3a-isopropényl-1,8a-diméthyl-9-oxo-2,3,3a,4,4a, 5,6,7,8,8a,9,10-dodécahydrobenzo[f]azulén-4-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 966.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.5±3.0 kJ/mol
Flash Point: 538.3±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 220.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 6.32
ACD/BCF (pH 5.5): 37376.48
ACD/KOC (pH 5.5): 65260.30
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 37374.88
ACD/KOC (pH 7.4): 65257.51
Polar Surface Area: 232 Å2
Polarizability: 87.5±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 615.4±5.0 cm3

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