ChemSpider 2D Image | Methyl 3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-acetoxy-17-ethyl-9-isopropenyl-1,5,10-trimethyl-12-oxo-16,20-dioxapentacyclo[15.2.1.0~2,14~.0~5,14~.0~6,11~]icos-6(11)-en-10-yl]propanoate | C32H46O7

Methyl 3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-acetoxy-17-ethyl-9-isopropenyl-1,5,10-trimethyl-12-oxo-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-en-10-yl]propanoate

  • Molecular FormulaC32H46O7
  • Average mass542.703 Da
  • Monoisotopic mass542.324341 Da
  • ChemSpider ID58112251

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-Acétoxy-17-éthyl-9-isopropényl-1,5,10-triméthyl-12-oxo-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-én-10-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
7,10-Epoxy-12H-benz[4,5]indeno[7a,1-c]oxocin-1-propanoic acid, 4-(acetyloxy)-10-ethyl-1,2,3,4,4b,5,6,6a,7,8,9,10,13,14-tetradecahydro-1,4b,7-trimethyl-2-(1-methylethenyl)-14-oxo-, methyl ester, (1S,2S ,4S,4bR,6aS,7S,10R,12aS)- [ACD/Index Name]
Methyl 3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-acetoxy-17-ethyl-9-isopropenyl-1,5,10-trimethyl-12-oxo-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-en-10-yl]propanoate [ACD/IUPAC Name]
Methyl-3-[(1S,2S,5R,7S,9S,10S,14S,17R)-7-acetoxy-17-ethyl-9-isopropenyl-1,5,10-trimethyl-12-oxo-16,20-dioxapentacyclo[15.2.1.02,14.05,14.06,11]icos-6(11)-en-10-yl]propanoat [German] [ACD/IUPAC Name]
Ganoboninketal A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 251.7±31.5 °C
Index of Refraction: 1.543
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4274.83
ACD/KOC (pH 5.5): 13823.10
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4274.83
ACD/KOC (pH 7.4): 13823.10
Polar Surface Area: 88 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 463.9±5.0 cm3

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