ChemSpider 2D Image | (3alpha,5beta,7alpha,10alpha,13alpha,14beta,17alpha,20S)-3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid | C27H40O6

(3α,5β,7α,10α,13α,14β,17α,20S)-3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid

  • Molecular FormulaC27H40O6
  • Average mass460.603 Da
  • Monoisotopic mass460.282501 Da
  • ChemSpider ID82965758

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3α,5β,7α,10α,13α,14β,17α,20S)-3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid [ACD/IUPAC Name]
(3α,5β,7α,10α,13α,14β,17α,20S)-3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,7α,10α,13α,14β,17α,20S)-3,7-dihydroxy-4,4,14-triméthyl-11,15-dioxochol-8-én-24-oïque [French] [ACD/IUPAC Name]
Chol-8-en-24-oic acid, 3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxo-, (3α,5β,7α,10α,13α,14β,17α,20S)- [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: 640.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 355.3±28.0 °C
Index of Refraction: 1.569
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 20.97
ACD/KOC (pH 5.5): 176.15
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.80
Polar Surface Area: 112 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 375.9±5.0 cm3

Click to predict properties on the Chemicalize site


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