ChemSpider 2D Image | (3beta,8xi,16beta,17alpha)-16,17-dihydroxy-9,14-dimethyl-17-{1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl acetate | C33H54O6

(3β,8ξ,16β,17α)-16,17-dihydroxy-9,14-dimethyl-17-{1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl acetate

  • Molecular FormulaC33H54O6
  • Average mass546.778 Da
  • Monoisotopic mass546.392029 Da
  • ChemSpider ID23212144

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3β,8ξ,16β,17α)-16,17-Dihydroxy-9,14-dimethyl-17-{(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl acetate [ACD/IUPAC Name]
(3β,8ξ,16β,17α)-16,17-Dihydroxy-9,14-dimethyl-17-{(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
(3β,8ξ,16β,17α)-16,17-dihydroxy-9,14-dimethyl-17-{1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl}androst-5-en-3-yl acetate
Acétate de (3β,8ξ,16β,17α)-16,17-dihydroxy-9,14-diméthyl-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, 9,14-dimethyl-17-[(1S)-1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-, 3-acetate, (3β,8ξ,16β,17α)- [ACD/Index Name]
androst-5-ene-3,16,17-triol, 9,14-dimethyl-17-[1-[2-(3-methylbutyl)-1,3-dioxolan-2-yl]ethyl]-, 3-acetate, (3β,8ξ,16β,17α)-
Acetic acid (3S,9S,10S,13S,14S,16S,17S)-16,17-dihydroxy-9,10,13,14-tetramethyl-17-{(S)-1-[2-(3-methyl-butyl)-[1,3]dioxolan-2-yl]-ethyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 175.3±23.6 °C
Index of Refraction: 1.547
Molar Refractivity: 152.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70941.00
ACD/KOC (pH 5.5): 103241.20
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70941.00
ACD/KOC (pH 7.4): 103241.20
Polar Surface Area: 85 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 481.6±5.0 cm3

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