ChemSpider 2D Image | (2S,3aS,4S,4aR,5S,6S,8S,8aS,10R)-6,10-Diacetoxy-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-5,8-dihydroxy-5-(hydroxymethyl)-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)-6,10-Diacetoxy-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-5,8-dihydroxy-5-(hydroxymethyl)-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 ID8638692
  • 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)-6,10-Diacetoxy-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-5,8-dihydroxy-5-(hydroxymethyl)-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)-6,10-Diacetoxy-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-5,8-dihydroxy-5-(hydroxymethyl)-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)-6,10-bis(acetyloxy)-4-(benzoyloxy)-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-5,8-dihydroxy-5-(hydroxymethyl)-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)-6,10-diacétoxy-2-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-5,8-dihydroxy-5-(hydroxyméthyl)-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: 971.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.2±3.0 kJ/mol
Flash Point: 541.0±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: 6.40
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11188.02
ACD/KOC (pH 5.5): 27522.43
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11187.60
ACD/KOC (pH 7.4): 27521.40
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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