ChemSpider 2D Image | (17beta)-17-[(1E)-1-Cycloocten-1-yloxy]estra-1,3,5(10)-trien-3-yl benzoate | C33H40O3

(17β)-17-[(1E)-1-Cycloocten-1-yloxy]estra-1,3,5(10)-trien-3-yl benzoate

  • Molecular FormulaC33H40O3
  • Average mass484.669 Da
  • Monoisotopic mass484.297760 Da
  • ChemSpider ID4940765
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-17-[(1E)-1-Cycloocten-1-yloxy]estra-1,3,5(10)-trien-3-yl benzoate [ACD/IUPAC Name]
(17β)-17-[(1E)-1-Cycloocten-1-yloxy]estra-1,3,5(10)-trien-3-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (17β)-17-[(1E)-1-cyclooctén-1-yloxy]estra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-3-ol, 17-(1-cycloocten-1-yloxy)-, benzoate, (17β)-
Estra-1,3,5(10)-trien-3-ol, 17-[(1E)-1-cycloocten-1-yloxy]-, benzoate, (17β)- [ACD/Index Name]
28200-94-4 [RN]
EBCO
ESTRA-1,3,5(10)-TRIEN-3-OL,17-(1-CYCLOOCTEN-1-YLOXY)-, BENZOATE, (17B)- (9CI)
Estradiol 3-benzoate 17-cyclooctenyl ether

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 621.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 273.9±26.1 °C
Index of Refraction: 1.600
Molar Refractivity: 143.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.24
ACD/LogD (pH 5.5): 8.84
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1534254.25
ACD/LogD (pH 7.4): 8.84
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1534254.25
Polar Surface Area: 36 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 420.1±5.0 cm3

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