ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(6S)-1,1,1-Trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)-3-undecyn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol | C31H44F6O4

(1R,3R,7E,17β)-17-[(6S)-1,1,1-Trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)-3-undecyn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC31H44F6O4
  • Average mass594.669 Da
  • Monoisotopic mass594.314392 Da
  • ChemSpider ID9344409
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1r,3r,7e,17β)-17-[(1s)-6,6,6-Trifluoro-5-Hydroxy-1-(4-Hydroxy-4-Methylpentyl)-5-(Trifluoromethyl)hex-3-Yn-1-Yl]-9,10-Secoestra-5,7-Diene-1,3-Diol
(1R,3R,7E,17β)-17-[(6S)-1,1,1-Trifluor-2,10-dihydroxy-10-methyl-2-(trifluormethyl)-3-undecin-6-yl]-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(6S)-1,1,1-Trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)-3-undecyn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(6S)-1,1,1-Trifluoro-2,10-dihydroxy-10-méthyl-2-(trifluorométhyl)-3-undécyn-6-yl]-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)-3-hexyn-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1R,3 R)- [ACD/Index Name]
G72

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±6.0 kJ/mol
Flash Point: 345.3±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 147.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 9.03
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 450227.88
ACD/KOC (pH 5.5): 386588.38
ACD/LogD (pH 7.4): 7.52
ACD/BCF (pH 7.4): 270512.63
ACD/KOC (pH 7.4): 232275.81
Polar Surface Area: 81 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 457.1±3.0 cm3

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