ChemSpider 2D Image | (4alpha,5alpha,12alpha,25S)-12-Hydroxy-4-methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid | C29H40O6

(4α,5α,12α,25S)-12-Hydroxy-4-methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid

  • Molecular FormulaC29H40O6
  • Average mass484.624 Da
  • Monoisotopic mass484.282501 Da
  • ChemSpider ID31129167

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4α,5α,12α,25S)-12-Hydroxy-4-methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid [ACD/IUPAC Name]
(4α,5α,12α,25S)-12-Hydroxy-4-methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-säure [German] [ACD/IUPAC Name]
Acide (4α,5α,12α,25S)-12-hydroxy-4-méthyl-3,7,11-trioxoergosta-8,24(28)-dién-26-oïque [French] [ACD/IUPAC Name]
Ergosta-8,24(28)-dien-26-oic acid, 12-hydroxy-4-methyl-3,7,11-trioxo-, (4α,5α,12α,25S)- [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: 661.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±6.0 kJ/mol
Flash Point: 367.7±28.0 °C
Index of Refraction: 1.561
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 40.05
ACD/KOC (pH 5.5): 260.71
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.10
Polar Surface Area: 109 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 403.2±5.0 cm3

Click to predict properties on the Chemicalize site


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