ChemSpider 2D Image | Methyl (5alpha,7beta,8alpha,9beta,10alpha,12beta,13alpha,14beta,17alpha,20S)-7,12-dihydroxychol-3-en-24-oate | C25H40O4

Methyl (5α,7β,8α,9β,10α,12β,13α,14β,17α,20S)-7,12-dihydroxychol-3-en-24-oate

  • Molecular FormulaC25H40O4
  • Average mass404.583 Da
  • Monoisotopic mass404.292664 Da
  • ChemSpider ID78273023

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(5α,7β,8α,9β,10α,12β,13α,14β,17α,20S)-7,12-Dihydroxychol-3-én-24-oate de méthyle [French] [ACD/IUPAC Name]
Chol-3-en-24-oic acid, 7,12-dihydroxy-, methyl ester, (5α,7β,8α,9β,10α,12β,13α,14β,17α,20S)- [ACD/Index Name]
Methyl (5α,7β,8α,9β,10α,12β,13α,14β,17α,20S)-7,12-dihydroxychol-3-en-24-oate [ACD/IUPAC Name]
Methyl-(5α,7β,8α,9β,10α,12β,13α,14β,17α,20S)-7,12-dihydroxychol-3-en-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 162.7±23.6 °C
Index of Refraction: 1.535
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 772.39
ACD/KOC (pH 5.5): 4061.75
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 772.39
ACD/KOC (pH 7.4): 4061.75
Polar Surface Area: 67 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 366.5±3.0 cm3

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