ChemSpider 2D Image | (5alpha,8xi,9xi,14xi,16E)-16-[(7-Methoxy-1,3-benzodioxol-5-yl)methylene]androstan-17-one | C28H36O4

(5α,8ξ,9ξ,14ξ,16E)-16-[(7-Methoxy-1,3-benzodioxol-5-yl)methylene]androstan-17-one

  • Molecular FormulaC28H36O4
  • Average mass436.583 Da
  • Monoisotopic mass436.261353 Da
  • ChemSpider ID22997188
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 6 defined stereocentres


More details:






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

(5α,8ξ,9ξ,14ξ,16E)-16-[(7-Methoxy-1,3-benzodioxol-5-yl)methylen]androstan-17-on [German] [ACD/IUPAC Name]
(5α,8ξ,9ξ,14ξ,16E)-16-[(7-Methoxy-1,3-benzodioxol-5-yl)methylene]androstan-17-one [ACD/IUPAC Name]
(5α,8ξ,9ξ,14ξ,16E)-16-[(7-Méthoxy-1,3-benzodioxol-5-yl)méthylène]androstan-17-one [French] [ACD/IUPAC Name]
Androstan-17-one, 16-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]-, (5α,8ξ,9ξ,14ξ,16E)- [ACD/Index Name]
(2S,15S,7R)-13-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecan-14-one
(5α,8ξ,9ξ,14ξ,16E)-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]androstan-17-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 240.2±24.3 °C
Index of Refraction: 1.586
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.50
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70184.23
ACD/KOC (pH 5.5): 102451.66
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70184.23
ACD/KOC (pH 7.4): 102451.66
Polar Surface Area: 45 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 373.6±3.0 cm3

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