ChemSpider 2D Image | 7-{[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-Methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2,5-dihydro-3-furanyl)-17,19-dioxapentacyclo[14.3.1.0~1,14~.0~2,11~.0~5,10~]icos-7-yl]oxy}-7-oxoheptanoic acid | C38H50O9

7-{[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-Methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2,5-dihydro-3-furanyl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-7-yl]oxy}-7-oxoheptanoic acid

  • Molecular FormulaC38H50O9
  • Average mass650.798 Da
  • Monoisotopic mass650.345459 Da
  • ChemSpider ID8707675

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

7-{[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-Methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2,5-dihydro-3-furanyl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-7-yl]oxy}-7-oxoheptanoic acid [ACD/IUPAC Name]
7-{[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-Methoxyphenyl)-10,14-dimethyl-15-(5-oxo-2,5-dihydro-3-furanyl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-7-yl]oxy}-7-oxoheptansäure [German] [ACD/IUPAC Name]
Acide 7-{[(1S,2R,5R,7S,10S,11S,14R,15R,16S)-18-(4-méthoxyphényl)-10,14-diméthyl-15-(5-oxo-2,5-dihydro-3-furanyl)-17,19-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icos-7-yl]oxy}-7-oxoheptanoïque [French] [ACD/IUPAC Name]
Heptanedioic acid, mono[(1R,2S,5aS,5bR,7aR,9S,11aS,11bS,13aR)-1-(2,5-dihydro-5-oxo-3-furanyl)tetradecahydro-4-(4-methoxyphenyl)-11a,13a-dimethyl-2H-2,5a-methanophenanthro[1,2-d][1,3]dioxepin-9-yl] est er [ACD/Index 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: 783.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 240.2±26.4 °C
Index of Refraction: 1.589
Molar Refractivity: 172.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 1613.69
ACD/KOC (pH 5.5): 4003.02
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 25.71
ACD/KOC (pH 7.4): 63.77
Polar Surface Area: 118 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 512.5±5.0 cm3

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