ChemSpider 2D Image | (3S,5R,6'R,8R,9S,10S,13S,14S,17S)-6'-[1-(4-Fluorophenyl)vinyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4]trioxan]-17-ol | C29H39FO4

(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-6'-[1-(4-Fluorophenyl)vinyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4]trioxan]-17-ol

  • Molecular FormulaC29H39FO4
  • Average mass470.616 Da
  • Monoisotopic mass470.283234 Da
  • ChemSpider ID28667794

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,5R,6'R,8R,9S,10S,13S,14S,17S)-6'-[1-(4-Fluorophenyl)vinyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4]trioxan]-17-ol [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,3'-[1,2,4]trioxan]-17-ol, 6'-[1-(4-fluorophenyl)ethenyl]hexadecahydro-10,13-dimethyl-, (3S,5R,6'R,8R,9S,10S,13S,14S,17S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 241.8±26.6 °C
Index of Refraction: 1.576
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46868.88
ACD/KOC (pH 5.5): 76736.45
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 46868.88
ACD/KOC (pH 7.4): 76736.45
Polar Surface Area: 48 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 390.9±5.0 cm3

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