ChemSpider 2D Image | (4alpha,8alpha,9beta,13alpha,14beta,16beta,17Z)-4,14-Dimethyl-3,11-dioxo-16-(propionyloxy)-18-norcholesta-17,24-dien-21-oic acid | C31H44O6

(4α,8α,9β,13α,14β,16β,17Z)-4,14-Dimethyl-3,11-dioxo-16-(propionyloxy)-18-norcholesta-17,24-dien-21-oic acid

  • Molecular FormulaC31H44O6
  • Average mass512.677 Da
  • Monoisotopic mass512.313782 Da
  • ChemSpider ID2339493
  • 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

(4α,8α,9β,13α,14β,16β,17Z)-4,14-Dimethyl-3,11-dioxo-16-(propionyloxy)-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(4α,8α,9β,13α,14β,16β,17Z)-4,14-Dimethyl-3,11-dioxo-16-(propionyloxy)-18-norcholesta-17,24-dien-21-säure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 6-methyl-2-[(4α,8α,9β,13α,14β,16β,17Z)-4,10,14-trimethyl-3,11-dioxo-16-(1-oxopropoxy)gonan-17-ylidene]-, (2Z)- [ACD/Index Name]
Acide (4α,8α,9β,13α,14β,16β,17Z)-4,14-diméthyl-3,11-dioxo-16-(propionyloxy)-18-norcholesta-17,24-dién-21-oïque [French] [ACD/IUPAC Name]
3,11-Diketofusidic acid
3482-38-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 643.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 202.3±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 225.87
ACD/KOC (pH 5.5): 599.89
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 4.42
ACD/KOC (pH 7.4): 11.74
Polar Surface Area: 98 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 441.5±5.0 cm3

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