ChemSpider 2D Image | (4alpha,5xi,7alpha,8xi,10xi,12xi,13xi,15alpha,17xi,22xi)-4,7,14,16,20-Pentahydroxy-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2,3-dihydroxy-2-methylbutanoate | C37H59NO12

(4α,5ξ,7α,8ξ,10ξ,12ξ,13ξ,15α,17ξ,22ξ)-4,7,14,16,20-Pentahydroxy-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2,3-dihydroxy-2-methylbutanoate

  • Molecular FormulaC37H59NO12
  • Average mass709.864 Da
  • Monoisotopic mass709.403748 Da
  • ChemSpider ID21344128

  • defined stereocentres - 7 of 19 defined stereocentres

More details:

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

(4α,5ξ,7α,8ξ,10ξ,12ξ,13ξ,15α,17ξ,22ξ)-4,7,14,16,20-Pentahydroxy-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2,3-dihydroxy-2-methylbutanoate [ACD/IUPAC Name]
(4α,5ξ,7α,8ξ,10ξ,12ξ,13ξ,15α,17ξ,22ξ)-4,7,14,16,20-Pentahydroxy-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl-2,3-dihydroxy-2-methylbutanoat [German] [ACD/IUPAC Name]
2,3-Dihydroxy-2-méthylbutanoate de (4α,5ξ,7α,8ξ,10ξ,12ξ,13ξ,15α,17ξ,22ξ)-4,7,14,16,20-pentahydroxy-15-[(2-méthylbutanoyl)oxy]-4,9-époxycévan-3-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2,3-dihydroxy-2-methyl-, (4α,5ξ,7α,8ξ,10ξ,12ξ,13ξ,15α,17ξ,22ξ)-4,9-epoxy-4,7,14,16,20-pentahydroxy-15-(2-methyl-1-oxobutoxy)cevan-3-yl ester [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: 827.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.9±6.0 kJ/mol
Flash Point: 454.5±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 178.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.41
Polar Surface Area: 207 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 508.7±5.0 cm3

Click to predict properties on the Chemicalize site


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