ChemSpider 2D Image | saponaceol A | C46H69NO11

saponaceol A

  • Molecular FormulaC46H69NO11
  • Average mass812.040 Da
  • Monoisotopic mass811.487061 Da
  • ChemSpider ID34448435

  • defined stereocentres - 11 of 13 defined stereocentres

More details:

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

Methyl N-(3-hydroxy-3-methyl-5-oxo-5-{[(2α,3β,12α,21S,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl)phenylalaninate [ACD/IUPAC Name]
Methyl-N-(3-hydroxy-3-methyl-5-oxo-5-{[(2α,3β,12α,21S,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl)phenylalaninat [German] [ACD/IUPAC Name]
N-(3-Hydroxy-3-méthyl-5-oxo-5-{[(2α,3β,12α,21S,24R)-2,12,21,25-tétrahydroxy-21,24-époxylanost-8-én-3-yl]oxy}pentanoyl)phénylalaninate de méthyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[5-[[(2α,3β,12α,21S,24R)-21,24-epoxy-2,12,21,25-tetrahydroxylanost-8-en-3-yl]oxy]-3-hydroxy-3-methyl-1,5-dioxopentyl]-, methyl ester [ACD/Index Name]
saponaceol A
rel-methyl N-(3-hydroxy-3-methyl-5-oxo-5-{[(2a,3b,12a,21S,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl)phenylalaninate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 911.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.8±3.0 kJ/mol
Flash Point: 504.8±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 218.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2961.58
ACD/KOC (pH 5.5): 10629.46
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2961.57
ACD/KOC (pH 7.4): 10629.44
Polar Surface Area: 192 Å2
Polarizability: 86.4±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 646.1±5.0 cm3

Click to predict properties on the Chemicalize site


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