ChemSpider 2D Image | (3alpha,4alpha,8alpha,9beta,13alpha,14beta,16beta,17E)-3-Hydroxy-4,14-dimethyl-11-oxo-16-(propionyloxy)-18-norcholesta-17,24-dien-21-oic acid | C31H46O6

(3α,4α,8α,9β,13α,14β,16β,17E)-3-Hydroxy-4,14-dimethyl-11-oxo-16-(propionyloxy)-18-norcholesta-17,24-dien-21-oic acid

  • Molecular FormulaC31H46O6
  • Average mass514.693 Da
  • Monoisotopic mass514.329468 Da
  • ChemSpider ID31046687

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3α,4α,8α,9β,13α,14β,16β,17E)-3-Hydroxy-4,14-dimethyl-11-oxo-16-(propionyloxy)-18-norcholesta-17,24-dien-21-oic acid [ACD/IUPAC Name]
(3α,4α,8α,9β,13α,14β,16β,17E)-3-Hydroxy-4,14-dimethyl-11-oxo-16-(propionyloxy)-18-norcholesta-17,24-dien-21-säure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 2-[(3α,4α,8α,9β,13α,14β,16β,17E)-3-hydroxy-4,10,14-trimethyl-11-oxo-16-(1-oxopropoxy)gonan-17-ylidene]-6-methyl-, (2E)- [ACD/Index Name]
Acide (3α,4α,8α,9β,13α,14β,16β,17E)-3-hydroxy-4,14-diméthyl-11-oxo-16-(propionyloxy)-18-norcholesta-17,24-dién-21-oïque [French] [ACD/IUPAC Name]
11-KETO FUSIDIC ACID
16711-91-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±6.0 kJ/mol
Flash Point: 202.0±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: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 439.80
ACD/KOC (pH 5.5): 969.72
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 8.57
ACD/KOC (pH 7.4): 18.90
Polar Surface Area: 101 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 442.5±5.0 cm3

Click to predict properties on the Chemicalize site


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