ChemSpider 2D Image | (8xi,9xi,14xi,16E)-3-Hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]androst-5-en-17-one | C28H34O5

(8ξ,9ξ,14ξ,16E)-3-Hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]androst-5-en-17-one

  • Molecular FormulaC28H34O5
  • Average mass450.567 Da
  • Monoisotopic mass450.240631 Da
  • ChemSpider ID22997190

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ,16E)-3-Hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylen]androst-5-en-17-on [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,16E)-3-Hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]androst-5-en-17-one [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,16E)-3-Hydroxy-16-[(7-méthoxy-1,3-benzodioxol-5-yl)méthylène]androst-5-én-17-one [French] [ACD/IUPAC Name]
Androst-5-en-17-one, 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]-, (8ξ,9ξ,14ξ,16E)- [ACD/Index Name]
(15S,2R)-5-hydroxy-13-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en-14-one
(8ξ,9ξ,14ξ,16E)-3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]androst-5-en-17-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 202.7±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 124.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7710.28
ACD/KOC (pH 5.5): 21084.10
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7710.28
ACD/KOC (pH 7.4): 21084.10
Polar Surface Area: 65 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 355.4±5.0 cm3

Click to predict properties on the Chemicalize site


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