ChemSpider 2D Image | (3beta,4alpha,5alpha,12beta)-12-Acetoxy-3-hydroxy-4-methylergosta-8,24(28)-diene-4-carboxylic acid | C32H50O5

(3β,4α,5α,12β)-12-Acetoxy-3-hydroxy-4-methylergosta-8,24(28)-diene-4-carboxylic acid

  • Molecular FormulaC32H50O5
  • Average mass514.736 Da
  • Monoisotopic mass514.365845 Da
  • ChemSpider ID78436136

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3β,4α,5α,12β)-12-Acetoxy-3-hydroxy-4-methylergosta-8,24(28)-dien-4-carbonsäure [German] [ACD/IUPAC Name]
(3β,4α,5α,12β)-12-Acetoxy-3-hydroxy-4-methylergosta-8,24(28)-diene-4-carboxylic acid [ACD/IUPAC Name]
Acide (3β,4α,5α,12β)-12-acétoxy-3-hydroxy-4-méthylergosta-8,24(28)-diène-4-carboxylique [French] [ACD/IUPAC Name]
Ergosta-8,24(28)-diene-4-carboxylic acid, 12-(acetyloxy)-3-hydroxy-4-methyl-, (3β,4α,5α,12β)- [ACD/Index Name]
4-methyl-24-methylene-5α-cholest-8(9)-en-12β-acetoxy-3β-ol-29-oic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.1±6.0 kJ/mol
Flash Point: 184.1±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 146.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.25
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 19862.19
ACD/KOC (pH 5.5): 17794.98
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 331.82
ACD/KOC (pH 7.4): 297.29
Polar Surface Area: 84 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 464.2±5.0 cm3

Click to predict properties on the Chemicalize site


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