ChemSpider 2D Image | [(1S,4S,5S,6R,9S,10R,11R,12R)-7-(Acetoxymethyl)-5,6-dihydroxy-3,11,14-trimethyl-4-{[(2Z)-2-methyl-2-butenoyl]oxy}-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-11-yl]methyl benzoate | C34H40O9

[(1S,4S,5S,6R,9S,10R,11R,12R)-7-(Acetoxymethyl)-5,6-dihydroxy-3,11,14-trimethyl-4-{[(2Z)-2-methyl-2-butenoyl]oxy}-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-11-yl]methyl benzoate

  • Molecular FormulaC34H40O9
  • Average mass592.676 Da
  • Monoisotopic mass592.267212 Da
  • ChemSpider ID9932872

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

[(1S,4S,5S,6R,9S,10R,11R,12R)-7-(Acetoxymethyl)-5,6-dihydroxy-3,11,14-trimethyl-4-{[(2Z)-2-methyl-2-butenoyl]oxy}-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-11-yl]methyl benzoate [ACD/IUPAC Name]
[(1S,4S,5S,6R,9S,10R,11R,12R)-7-(Acetoxymethyl)-5,6-dihydroxy-3,11,14-trimethyl-4-{[(2Z)-2-methyl-2-butenoyl]oxy}-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-11-yl]methyl-benzoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1R,1aR,2S,5R,5aS,6S,8aS,10aR)-4-[(acetyloxy)methyl]-1-[(benzoyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-1,7,9-trimethyl-11-oxo-1H-2,8a-methanocyclopenta[a ]cyclopropa[e]cyclodecen-6-yl ester, (2Z)- [ACD/Index Name]
Benzoate de [(1S,4S,5S,6R,9S,10R,11R,12R)-7-(acétoxyméthyl)-5,6-dihydroxy-3,11,14-triméthyl-4-{[(2Z)-2-méthyl-2-butenoyl]oxy}-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-11-yl]méthyle [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: 692.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 215.2±25.0 °C
Index of Refraction: 1.603
Molar Refractivity: 155.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52475.36
ACD/KOC (pH 5.5): 83200.51
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52469.14
ACD/KOC (pH 7.4): 83190.64
Polar Surface Area: 136 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 454.3±5.0 cm3

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