ChemSpider 2D Image | (5beta,8alpha,9beta,10alpha,13alpha,16beta)-16-Hydroxy-17-[(3-methylbutanoyl)oxy]kauran-18-oic acid | C25H40O5

(5β,8α,9β,10α,13α,16β)-16-Hydroxy-17-[(3-methylbutanoyl)oxy]kauran-18-oic acid

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID29814744

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5β,8α,9β,10α,13α,16β)-16-Hydroxy-17-[(3-methylbutanoyl)oxy]kauran-18-oic acid [ACD/IUPAC Name]
(5β,8α,9β,10α,13α,16β)-16-Hydroxy-17-[(3-methylbutanoyl)oxy]kauran-18-säure [German] [ACD/IUPAC Name]
Acide (5β,8α,9β,10α,13α,16β)-16-hydroxy-17-[(3-méthylbutanoyl)oxy]kauran-18-oïque [French] [ACD/IUPAC Name]
(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-(3-methylbutanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
256526-12-2 [RN]
Compound NP-018867

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 174.8±19.4 °C
Index of Refraction: 1.546
Molar Refractivity: 114.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1006.90
ACD/KOC (pH 5.5): 2675.75
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 15.84
ACD/KOC (pH 7.4): 42.10
Polar Surface Area: 84 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 361.9±5.0 cm3

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