ChemSpider 2D Image | (3beta,16alpha,17alpha)-16,17-Dihydroxy-17-{(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl acetate | C31H50O6

(3β,16α,17α)-16,17-Dihydroxy-17-{(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl acetate

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID9137578

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,16α,17α)-16,17-Dihydroxy-17-{(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl acetate [ACD/IUPAC Name]
(3β,16α,17α)-16,17-Dihydroxy-17-{(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,16α,17α)-16,17-dihydroxy-17-{(1S)-1-[2-(3-méthylbutyl)-1,3-dioxolan-2-yl]éthyl}androst-5-én-3-yle [French] [ACD/IUPAC Name]
Androst-5-ene-3,16,17-triol, 17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-, 3-acetate, (3β,16α,17α)- [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: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 178.5±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 143.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17147.51
ACD/KOC (pH 5.5): 37361.84
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17147.51
ACD/KOC (pH 7.4): 37361.84
Polar Surface Area: 85 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 449.9±5.0 cm3

Click to predict properties on the Chemicalize site


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