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Search term: RXFBBHJBBSBMLB (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (17beta)-2-[(2E)-4-(4-Methylphenyl)-4-oxo-2-butenoyl]estra-1(10),2,4-triene-3,17-diyl diacetate | C33H36O6

(17β)-2-[(2E)-4-(4-Methylphenyl)-4-oxo-2-butenoyl]estra-1(10),2,4-triene-3,17-diyl diacetate

  • Molecular FormulaC33H36O6
  • Average mass528.635 Da
  • Monoisotopic mass528.251160 Da
  • ChemSpider ID8825201
  • 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)-2-[(2E)-4-(4-Methylphenyl)-4-oxo-2-butenoyl]estra-1(10),2,4-trien-3,17-diyl-diacetat [German] [ACD/IUPAC Name]
(17β)-2-[(2E)-4-(4-Methylphenyl)-4-oxo-2-butenoyl]estra-1(10),2,4-triene-3,17-diyl diacetate [ACD/IUPAC Name]
2-Butene-1,4-dione, 1-[(17β)-3,17-bis(acetyloxy)estra-1(10),2,4-trien-2-yl]-4-(4-methylphenyl)-, (2E)- [ACD/Index Name]
Diacétate de (17β)-2-[(2E)-4-(4-méthylphényl)-4-oxo-2-butenoyl]estra-1(10),2,4-triène-3,17-diyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 659.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 276.0±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13095.91
ACD/KOC (pH 5.5): 30805.91
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13095.91
ACD/KOC (pH 7.4): 30805.91
Polar Surface Area: 87 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 428.4±5.0 cm3

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