ChemSpider 2D Image | (5alpha,8xi,9xi,14xi,16E)-3-Hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]androstan-17-one | C28H36O5

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

  • Molecular FormulaC28H36O5
  • Average mass452.582 Da
  • Monoisotopic mass452.256287 Da
  • ChemSpider ID22997189

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(5α,8ξ,9ξ,14ξ,16E)-3-Hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylen]androstan-17-on [German] [ACD/IUPAC Name]
(5α,8ξ,9ξ,14ξ,16E)-3-Hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]androstan-17-one [ACD/IUPAC Name]
(5α,8ξ,9ξ,14ξ,16E)-3-Hydroxy-16-[(7-méthoxy-1,3-benzodioxol-5-yl)méthylène]androstan-17-one [French] [ACD/IUPAC Name]
Androstan-17-one, 3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]-, (5α,8ξ,9ξ,14ξ,16E)- [ACD/Index Name]
(2S,7S,15S)-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>]heptadecan-14-one
(5α,8ξ,9ξ,14ξ,16E)-3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]androstan-17-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 196.8±23.6 °C
Index of Refraction: 1.601
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5850.00
ACD/KOC (pH 5.5): 17303.02
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5850.00
ACD/KOC (pH 7.4): 17303.02
Polar Surface Area: 65 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 370.6±3.0 cm3

Click to predict properties on the Chemicalize site


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