ChemSpider 2D Image | Methyl (3beta,8alpha,9xi,10alpha,13alpha,14xi,17alpha,20S)-3-hydroxychol-5-en-24-oate | C25H40O3

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

  • Molecular FormulaC25H40O3
  • Average mass388.583 Da
  • Monoisotopic mass388.297760 Da
  • ChemSpider ID113598380

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3β,8α,9ξ,10α,13α,14ξ,17α,20S)-3-Hydroxychol-5-én-24-oate de méthyle [French] [ACD/IUPAC Name]
Chol-5-en-24-oic acid, 3-hydroxy-, methyl ester, (3β,8α,9ξ,10α,13α,14ξ,17α,20S)- [ACD/Index Name]
Methyl (3β,8α,9ξ,10α,13α,14ξ,17α,20S)-3-hydroxychol-5-en-24-oate [ACD/IUPAC Name]
Methyl-(3β,8α,9ξ,10α,13α,14ξ,17α,20S)-3-hydroxychol-5-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: 484.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.3±6.0 kJ/mol
Flash Point: 183.1±14.0 °C
Index of Refraction: 1.535
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22447.61
ACD/KOC (pH 5.5): 45305.74
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22447.61
ACD/KOC (pH 7.4): 45305.74
Polar Surface Area: 47 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 361.4±5.0 cm3

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