ChemSpider 2D Image | (3alpha,8alpha,9beta,10alpha,13alpha,14beta,17xi,20S)-Cholest-5-en-3-yl (9E,12Z)-9,12-octadecadienoate | C45H76O2

(3α,8α,9β,10α,13α,14β,17ξ,20S)-Cholest-5-en-3-yl (9E,12Z)-9,12-octadecadienoate

  • Molecular FormulaC45H76O2
  • Average mass649.084 Da
  • Monoisotopic mass648.584534 Da
  • ChemSpider ID114100862

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3α,8α,9β,10α,13α,14β,17ξ,20S)-Cholest-5-en-3-yl (9E,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(3α,8α,9β,10α,13α,14β,17ξ,20S)-Cholest-5-en-3-yl-(9E,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9E,12Z)-9,12-Octadécadiénoate de (3α,8α,9β,10α,13α,14β,17ξ,20S)-cholest-5-én-3-yle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (3α,8α,9β,10α,13α,14β,17ξ,20S)-cholest-5-en-3-yl ester, (9E,12Z)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 677.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 364.0±16.0 °C
Index of Refraction: 1.517
Molar Refractivity: 203.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 2
ACD/LogP: 18.17
ACD/LogD (pH 5.5): 16.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 80.7±0.5 10-24cm3
Surface Tension: 38.7±5.0 dyne/cm
Molar Volume: 672.9±5.0 cm3

Click to predict properties on the Chemicalize site


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