ChemSpider 2D Image | (3beta,4beta,5beta,9beta,14beta,16beta,17E)-16-Acetoxy-3-hydroxy-4,8,14-trimethyl-11-oxo-18-norcholesta-17,24-dien-21-oic acid | C31H46O6

(3β,4β,5β,9β,14β,16β,17E)-16-Acetoxy-3-hydroxy-4,8,14-trimethyl-11-oxo-18-norcholesta-17,24-dien-21-oic acid

  • Molecular FormulaC31H46O6
  • Average mass514.693 Da
  • Monoisotopic mass514.329468 Da
  • ChemSpider ID77498591

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,4β,5β,9β,14β,16β,17E)-16-Acetoxy-3-hydroxy-4,8,14-trimethyl-11-oxo-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(3β,4β,5β,9β,14β,16β,17E)-16-Acetoxy-3-hydroxy-4,8,14-trimethyl-11-oxo-18-norcholesta-17,24-dien-21-säure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 2-[(3β,4β,5β,9β,14β,16β,17E)-16-(acetyloxy)-3-hydroxy-4,8,10,14-tetramethyl-11-oxogonan-17-ylidene]-6-methyl-, (2E)- [ACD/Index Name]
Acide (3β,4β,5β,9β,14β,16β,17E)-16-acétoxy-3-hydroxy-4,8,14-triméthyl-11-oxo-18-norcholesta-17,24-dién-21-oïque [French] [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: 635.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.6±6.0 kJ/mol
Flash Point: 198.3±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 141.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 397.03
ACD/KOC (pH 5.5): 901.25
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 7.74
ACD/KOC (pH 7.4): 17.57
Polar Surface Area: 101 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 442.3±5.0 cm3

Click to predict properties on the Chemicalize site


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