ChemSpider 2D Image | (2alpha,3beta,11beta,12alpha)-2,3,11-Trihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-12-yl acetate | C32H50O5

(2α,3β,11β,12α)-2,3,11-Trihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-12-yl acetate

  • Molecular FormulaC32H50O5
  • Average mass514.736 Da
  • Monoisotopic mass514.365845 Da
  • ChemSpider ID22842421

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2α,3β,11β,12α)-2,3,11-Trihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-12-yl acetate [ACD/IUPAC Name]
(2α,3β,11β,12α)-2,3,11-Trihydroxy-4,4-dimethylergosta-8,14,24(28)-trien-12-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2α,3β,11β,12α)-2,3,11-trihydroxy-4,4-diméthylergosta-8,14,24(28)-trién-12-yle [French] [ACD/IUPAC Name]
Ergosta-8,14,24(28)-triene-2,3,11,12-tetrol, 4,4-dimethyl-, 12-acetate, (2α,3β,11β,12α)- [ACD/Index Name]
[(2R,3R,10S,11R,12R,13R,17R)-2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
126348-77-4 [RN]
Integracide B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 183.6±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 147.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34999.52
ACD/KOC (pH 5.5): 62262.04
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34999.48
ACD/KOC (pH 7.4): 62261.96
Polar Surface Area: 87 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 458.5±5.0 cm3

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