ChemSpider 2D Image | (3alpha,4alpha,5xi,8xi,9beta,13xi,16beta)-12,14,16,17,20-Pentahydroxy-4,9-epoxycevane-3,4-diyl diacetate | C31H47NO10

(3α,4α,5ξ,8ξ,9β,13ξ,16β)-12,14,16,17,20-Pentahydroxy-4,9-epoxycevane-3,4-diyl diacetate

  • Molecular FormulaC31H47NO10
  • Average mass593.706 Da
  • Monoisotopic mass593.320007 Da
  • ChemSpider ID29901

  • defined stereocentres - 11 of 14 defined stereocentres

More details:

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

(3α,4α,5ξ,8ξ,9β,13ξ,16β)-12,14,16,17,20-Pentahydroxy-4,9-epoxycevan-3,4-diyl-diacetat [German] [ACD/IUPAC Name]
(3α,4α,5ξ,8ξ,9β,13ξ,16β)-12,14,16,17,20-Pentahydroxy-4,9-epoxycevane-3,4-diyl diacetate [ACD/IUPAC Name]
Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3,4-diacetate, (3α,4α,5ξ,8ξ,9β,13ξ,16β)- [ACD/Index Name]
Diacétate de (3α,4α,5ξ,8ξ,9β,13ξ,16β)-12,14,16,17,20-pentahydroxy-4,9-époxycévane-3,4-diyle [French] [ACD/IUPAC Name]
24158-21-2 [RN]
3,4-Diacetylcevin
4,9-Epoxycevane-3-α,4-β,12,14,16-β,17,20-heptol 3,4-diacetate
Cevane-3-α,4-β,12,14,16-β,17,20-heptol, 4,9-epoxy-, 3,4-diacetate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 707.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.2±6.0 kJ/mol
Flash Point: 381.6±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 148.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 6.33
ACD/KOC (pH 7.4): 95.79
Polar Surface Area: 166 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 414.9±5.0 cm3

Click to predict properties on the Chemicalize site


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