ChemSpider 2D Image | Methyl (3alpha,5alpha,7alpha,12alpha)-12-acetoxy-3-hydroxy-7-(2-naphthoyloxy)cholan-24-oate | C38H50O7

Methyl (3α,5α,7α,12α)-12-acetoxy-3-hydroxy-7-(2-naphthoyloxy)cholan-24-oate

  • Molecular FormulaC38H50O7
  • Average mass618.799 Da
  • Monoisotopic mass618.355652 Da
  • ChemSpider ID8659376

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5α,7α,12α)-12-Acétoxy-3-hydroxy-7-(2-naphtoyloxy)cholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 12-(acetyloxy)-3-hydroxy-7-[(2-naphthalenylcarbonyl)oxy]-, methyl ester, (3α,5α,7α,12α)- [ACD/Index Name]
Methyl (3α,5α,7α,12α)-12-acetoxy-3-hydroxy-7-(2-naphthoyloxy)cholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5α,7α,12α)-12-acetoxy-3-hydroxy-7-(2-naphthoyloxy)cholan-24-oat [German] [ACD/IUPAC 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: 688.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 206.5±25.0 °C
Index of Refraction: 1.586
Molar Refractivity: 172.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 287214.38
ACD/KOC (pH 5.5): 280904.25
ACD/LogD (pH 7.4): 7.48
ACD/BCF (pH 7.4): 287214.38
ACD/KOC (pH 7.4): 280904.25
Polar Surface Area: 99 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 514.7±5.0 cm3

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