ChemSpider 2D Image | (3beta,4alpha,7alpha,9xi,15alpha,16beta)-4,7,14,16,20-Pentahydroxy-15-{[(2R)-2-methylbutanoyl]oxy}-4,9-epoxycevan-3-yl (2S)-2-hydroxy-2-methylbutanoate | C37H59NO11

(3β,4α,7α,9ξ,15α,16β)-4,7,14,16,20-Pentahydroxy-15-{[(2R)-2-methylbutanoyl]oxy}-4,9-epoxycevan-3-yl (2S)-2-hydroxy-2-methylbutanoate

  • Molecular FormulaC37H59NO11
  • Average mass693.865 Da
  • Monoisotopic mass693.408813 Da
  • ChemSpider ID8137249

  • defined stereocentres - 17 of 18 defined stereocentres

More details:

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

(2S)-2-Hydroxy-2-méthylbutanoate de (3β,4α,7α,9ξ,15α,16β)-4,7,14,16,20-pentahydroxy-15-{[(2R)-2-méthylbutanoyl]oxy}-4,9-époxycévan-3-yle [French] [ACD/IUPAC Name]
(3β,4α,7α,9ξ,15α,16β)-4,7,14,16,20-Pentahydroxy-15-{[(2R)-2-methylbutanoyl]oxy}-4,9-epoxycevan-3-yl (2S)-2-hydroxy-2-methylbutanoate [ACD/IUPAC Name]
(3β,4α,7α,9ξ,15α,16β)-4,7,14,16,20-Pentahydroxy-15-{[(2R)-2-methylbutanoyl]oxy}-4,9-epoxycevan-3-yl-(2S)-2-hydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-hydroxy-2-methyl-, (3β,4α,7α,9ξ,15α,16β)-4,9-epoxy-4,7,14,16,20-pentahydroxy-15-[(2R)-2-methyl-1-oxobutoxy]cevan-3-yl ester, (2S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 786.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.4±6.0 kJ/mol
Flash Point: 429.6±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 177.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.28
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 22.45
Polar Surface Area: 186 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 510.9±5.0 cm3

Click to predict properties on the Chemicalize site


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