ChemSpider 2D Image | (1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7,9,18-Tetraacetoxy-6-hydroxy-18-isopropenyl-4,8,16-trimethyl-13-phenyl-12,14,17-trioxapentacyclo[11.3.1.1~11,15~.0~1,10~.0~2,6~]octadec-8-yl benzoate | C42H48O14

(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7,9,18-Tetraacetoxy-6-hydroxy-18-isopropenyl-4,8,16-trimethyl-13-phenyl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadec-8-yl benzoate

  • Molecular FormulaC42H48O14
  • Average mass776.822 Da
  • Monoisotopic mass776.304382 Da
  • ChemSpider ID35518097

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7,9,18-Tetraacetoxy-6-hydroxy-18-isopropenyl-4,8,16-trimethyl-13-phenyl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadec-8-yl benzoate [ACD/IUPAC Name]
(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7,9,18-Tetraacetoxy-6-hydroxy-18-isopropenyl-4,8,16-trimethyl-13-phenyl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadec-8-yl-benzoat [German] [ACD/IUPAC Name]
2,6-Epoxy-4,12b-methano-12bH-azuleno[4,5-d]-1,3-dioxocin-5,7,8,9,9a,10(4H)-hexol, decahydro-8,11,13-trimethyl-5-(1-methylethenyl)-2-phenyl-, 5,7,9,10-tetraacetate 8-benzoate, (4S,5S,6R,6aS,7S,8R,9S,9a R,10S,11S,12aR,12bR,13R)- [ACD/Index Name]
Benzoate de (1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15S,16R,18S)-5,7,9,18-tétraacétoxy-6-hydroxy-18-isopropényl-4,8,16-triméthyl-13-phényl-12,14,17-trioxapentacyclo[11.3.1.111,15.01,10.02,6]octadéc-8-y 
le [French] [ACD/IUPAC Name]
Trigoxyphin E

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 230.4±26.4 °C
Index of Refraction: 1.599
Molar Refractivity: 195.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 10.03
ACD/LogD (pH 5.5): 8.16
ACD/BCF (pH 5.5): 932159.13
ACD/KOC (pH 5.5): 652423.94
ACD/LogD (pH 7.4): 8.16
ACD/BCF (pH 7.4): 932146.81
ACD/KOC (pH 7.4): 652415.38
Polar Surface Area: 179 Å2
Polarizability: 77.5±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 572.5±5.0 cm3

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