ChemSpider 2D Image | (2alpha,3beta,5beta,9xi,17beta)-2,3,14-Trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]androst-7-en-6-one | C30H48O7

(2α,3β,5β,9ξ,17β)-2,3,14-Trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]androst-7-en-6-one

  • Molecular FormulaC30H48O7
  • Average mass520.698 Da
  • Monoisotopic mass520.340027 Da
  • ChemSpider ID17466776

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2α,3β,5β,9ξ,17β)-2,3,14-Trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]androst-7-en-6-on [German] [ACD/IUPAC Name]
(2α,3β,5β,9ξ,17β)-2,3,14-Trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]androst-7-en-6-one [ACD/IUPAC Name]
(2α,3β,5β,9ξ,17β)-2,3,14-Trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-méthylbutyl)-2,2,4-triméthyl-1,3-dioxolan-4-yl]androst-7-én-6-one [French] [ACD/IUPAC Name]
Androst-7-en-6-one, 2,3,14-trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-, (2α,3β,5β,9ξ,17β)- [ACD/Index Name]
(2R,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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: 641.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.4±6.0 kJ/mol
    Flash Point: 201.6±25.0 °C
    Index of Refraction: 1.577
    Molar Refractivity: 140.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.43
    ACD/KOC (pH 5.5): 716.59
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.43
    ACD/KOC (pH 7.4): 716.59
    Polar Surface Area: 116 Å2
    Polarizability: 55.5±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 422.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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