ChemSpider 2D Image | (11alpha,17beta)-11-[4-({5-[(4,4,5,5,5-Pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17-diol | C34H43F5O5S

(11α,17β)-11-[4-({5-[(4,4,5,5,5-Pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17-diol

  • Molecular FormulaC34H43F5O5S
  • Average mass658.759 Da
  • Monoisotopic mass658.275146 Da
  • ChemSpider ID32821991

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(11α,17β)-11-[4-({5-[(4,4,5,5,5-Pentafluoropentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(11α,17β)-11-[4-({5-[(4,4,5,5,5-Pentafluoropentyl)sulfonyl]pentyl}oxy)phényl]estra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
(11α,17β)-11-[4-({5-[(4,4,5,5,5-Pentafluorpentyl)sulfonyl]pentyl}oxy)phenyl]estra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 11-[4-[[5-[(4,4,5,5,5-pentafluoropentyl)sulfonyl]pentyl]oxy]phenyl]-, (11α,17β)- [ACD/Index Name]
(8S,9R,11R,13S,14S,17S)-13-methyl-11-(4-((5-((4,4,5,5,5-pentafluoropentyl)sulfonyl)pentyl)oxy)phenyl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
151555-47-4 [RN]

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

RU 58668 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 736.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 399.1±32.9 °C
Index of Refraction: 1.536
Molar Refractivity: 161.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52234.79
ACD/KOC (pH 5.5): 82926.91
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52162.58
ACD/KOC (pH 7.4): 82812.26
Polar Surface Area: 92 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 517.8±3.0 cm3

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