ChemSpider 2D Image | Methyl (3alpha,7alpha)-3,7-diacetoxy-12-oxochol-9(11)-en-24-oate | C29H42O7

Methyl (3α,7α)-3,7-diacetoxy-12-oxochol-9(11)-en-24-oate

  • Molecular FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID21506450

  • defined stereocentres - 2 of 9 defined stereocentres

More details:

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

(3α,7α)-3,7-Diacétoxy-12-oxochol-9(11)-én-24-oate de méthyle [French] [ACD/IUPAC Name]
Chol-9(11)-en-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,7α)- [ACD/Index Name]
Methyl (3α,7α)-3,7-diacetoxy-12-oxochol-9(11)-en-24-oate [ACD/IUPAC Name]
Methyl-(3α,7α)-3,7-diacetoxy-12-oxochol-9(11)-en-24-oat [German] [ACD/IUPAC Name]
27335-80-4 [RN]
METHYL-3-α,7-α-DIACETOXY-12-KETO-δ9(11)-CHOLENATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 240.0±30.2 °C
Index of Refraction: 1.530
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1574.11
ACD/KOC (pH 5.5): 6761.39
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1574.11
ACD/KOC (pH 7.4): 6761.39
Polar Surface Area: 96 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 431.6±5.0 cm3

Click to predict properties on the Chemicalize site


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