ChemSpider 2D Image | (1S,4R,5S,6R,9R,10R,12R,14R)-7-[(Benzoyloxy)methyl]-4,5,6-trihydroxy-11,11,14-trimethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-3-yl benzoate | C33H34O8

(1S,4R,5S,6R,9R,10R,12R,14R)-7-[(Benzoyloxy)methyl]-4,5,6-trihydroxy-11,11,14-trimethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-3-yl benzoate

  • Molecular FormulaC33H34O8
  • Average mass558.618 Da
  • Monoisotopic mass558.225342 Da
  • ChemSpider ID26393123

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4R,5S,6R,9R,10R,12R,14R)-7-[(Benzoyloxy)methyl]-4,5,6-trihydroxy-11,11,14-trimethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-3-yl benzoate [ACD/IUPAC Name]
(1S,4R,5S,6R,9R,10R,12R,14R)-7-[(Benzoyloxy)methyl]-4,5,6-trihydroxy-11,11,14-trimethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-3-yl-benzoat [German] [ACD/IUPAC Name]
1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 7-(benzoyloxy)-4-[(benzoyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-1,1,9-trimethyl-, (1aR,2R,5R,5aS,6R,8aS,9R,10aR)- [ACD/Index Name]
Benzoate de (1S,4R,5S,6R,9R,10R,12R,14R)-7-[(benzoyloxy)méthyl]-4,5,6-trihydroxy-11,11,14-triméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 722.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 232.6±26.4 °C
Index of Refraction: 1.660
Molar Refractivity: 148.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38936.28
ACD/KOC (pH 5.5): 67198.37
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38929.23
ACD/KOC (pH 7.4): 67186.20
Polar Surface Area: 130 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 401.4±5.0 cm3

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