ChemSpider 2D Image | Methyl 3-[(1S,1'S,2R,4S,4'R,5'S,6'S,8'S,9'S,10'R)-8'-acetoxy-4-ethyl-6'-isopropenyl-1,5',10'-trimethyl-3'-oxo-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.0~1,10~.0~4,9~]pentadecan ]-5'-yl]propanoate | C32H46O8

Methyl 3-[(1S,1'S,2R,4S,4'R,5'S,6'S,8'S,9'S,10'R)-8'-acetoxy-4-ethyl-6'-isopropenyl-1,5',10'-trimethyl-3'-oxo-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.01,10.04,9]pentadecan ]-5'-yl]propanoate

  • Molecular FormulaC32H46O8
  • Average mass558.703 Da
  • Monoisotopic mass558.319275 Da
  • ChemSpider ID58112462

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

Methyl 3-[(1S,1'S,2R,4S,4'R,5'S,6'S,8'S,9'S,10'R)-8'-acetoxy-4-ethyl-6'-isopropenyl-1,5',10'-trimethyl-3'-oxo-3,7,15'-trioxaspiro[bicyclo[2.2.1]heptane-2,13'-tetracyclo[7.4.2.01,10.04,9]pentadecan 
]-5'-yl]propanoate [ACD/IUPAC Name]
Ganoboninketal C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 613.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 254.8±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1463.41
ACD/KOC (pH 5.5): 6417.53
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1463.41
ACD/KOC (pH 7.4): 6417.53
Polar Surface Area: 97 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 458.9±5.0 cm3

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