ChemSpider 2D Image | Methyl (betaS)-beta-acetoxy-N-[(3R)-3-hydroxy-3-methyl-5-oxo-5-{[(2alpha,3beta,12alpha,21R,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl]-L-phenylalaninate | C48H71NO13

Methyl (βS)-β-acetoxy-N-[(3R)-3-hydroxy-3-methyl-5-oxo-5-{[(2α,3β,12α,21R,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl]-L-phenylalaninate

  • Molecular FormulaC48H71NO13
  • Average mass870.076 Da
  • Monoisotopic mass869.492554 Da
  • ChemSpider ID78442412

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(βS)-β-Acétoxy-N-[(3R)-3-hydroxy-3-méthyl-5-oxo-5-{[(2α,3β,12α,21R,24R)-2,12,21,25-tétrahydroxy-21,24-époxylanost-8-én-3-yl]oxy}pentanoyl]-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
L-Phenylalanine, β-(acetyloxy)-N-[(3R)-5-[[(2α,3β,12α,21R,24R)-21,24-epoxy-2,12,21,25-tetrahydroxylanost-8-en-3-yl]oxy]-3-hydroxy-3-methyl-1,5-dioxopentyl]-, methyl ester, (βS)- [ACD/Index Name]
Methyl (βS)-β-acetoxy-N-[(3R)-3-hydroxy-3-methyl-5-oxo-5-{[(2α,3β,12α,21R,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl]-L-phenylalaninate [ACD/IUPAC Name]
Methyl-(βS)-β-acetoxy-N-[(3R)-3-hydroxy-3-methyl-5-oxo-5-{[(2α,3β,12α,21R,24R)-2,12,21,25-tetrahydroxy-21,24-epoxylanost-8-en-3-yl]oxy}pentanoyl]-L-phenylalaninat [German] [ACD/IUPAC Name]
Pardinol H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 927.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.4±3.0 kJ/mol
Flash Point: 515.0±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 229.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6584.36
ACD/KOC (pH 5.5): 18831.43
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6584.34
ACD/KOC (pH 7.4): 18831.37
Polar Surface Area: 218 Å2
Polarizability: 90.8±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 681.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement