ChemSpider 2D Image | (3alpha,4alpha,5alpha,8alpha,9beta,13alpha,14beta,16alpha,17E)-16-Acetoxy-3,11,24,25-tetrahydroxy-4,8,14-trimethyl-18-norcholest-17-en-21-oic acid | C31H50O8

(3α,4α,5α,8α,9β,13α,14β,16α,17E)-16-Acetoxy-3,11,24,25-tetrahydroxy-4,8,14-trimethyl-18-norcholest-17-en-21-oic acid

  • Molecular FormulaC31H50O8
  • Average mass550.724 Da
  • Monoisotopic mass550.350586 Da
  • ChemSpider ID111311287
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(3α,4α,5α,8α,9β,13α,14β,16α,17E)-16-Acetoxy-3,11,24,25-tetrahydroxy-4,8,14-trimethyl-18-norcholest-17-en-21-oic acid [ACD/IUPAC Name]
(3α,4α,5α,8α,9β,13α,14β,16α,17E)-16-Acetoxy-3,11,24,25-tetrahydroxy-4,8,14-trimethyl-18-norcholest-17-en-21-säure [German] [ACD/IUPAC Name]
Acide (3α,4α,5α,8α,9β,13α,14β,16α,17E)-16-acétoxy-3,11,24,25-tétrahydroxy-4,8,14-triméthyl-18-norcholest-17-én-21-oïque [French] [ACD/IUPAC Name]
Heptanoic acid, 2-[(3α,4α,5α,8α,9β,13α,14β,16α,17E)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-5,6-dihydroxy-6-methyl-, (2E)- [ACD/Index 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: 705.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.0±6.0 kJ/mol
Flash Point: 221.4±26.4 °C
Index of Refraction: 1.571
Molar Refractivity: 146.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 10.05
ACD/KOC (pH 5.5): 69.93
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 145 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 445.7±5.0 cm3

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