ChemSpider 2D Image | 5'-O-{12-[(16beta,17beta)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-yl]dodecanoyl}adenosine | C40H57N5O7

5'-O-{12-[(16β,17β)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-yl]dodecanoyl}adenosine

  • Molecular FormulaC40H57N5O7
  • Average mass719.910 Da
  • Monoisotopic mass719.425781 Da
  • ChemSpider ID9896510

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

5'-O-{12-[(16β,17β)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-yl]dodecanoyl}adenosin [German] [ACD/IUPAC Name]
5'-O-{12-[(16β,17β)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-yl]dodecanoyl}adenosine [ACD/IUPAC Name]
5'-O-{12-[(16β,17β)-3,17-Dihydroxyestra-1,3,5(10)-trién-16-yl]dodecanoyl}adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[12-[(16β,17β)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]-1-oxododecyl]- [ACD/Index Name]
5'-O-{12-[3',17'β-dihydroxy-1',3',5'(10')-estratrien-16'β-yl]-dodecanoyl} adenosine
CHEMBL198558

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

Density: 1.4±0.1 g/cm3
Boiling Point: 910.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 504.2±37.1 °C
Index of Refraction: 1.690
Molar Refractivity: 191.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 8.94
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 95475.98
ACD/KOC (pH 5.5): 126413.31
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 98760.58
ACD/KOC (pH 7.4): 130762.21
Polar Surface Area: 186 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 500.7±7.0 cm3

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