ChemSpider 2D Image | (3beta,4beta,5xi,9xi,12xi,14xi,16beta,17xi)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl 3,5-dimethoxybenzoate | C36H51NO11

(3β,4β,5ξ,9ξ,12ξ,14ξ,16β,17ξ)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl 3,5-dimethoxybenzoate

  • Molecular FormulaC36H51NO11
  • Average mass673.790 Da
  • Monoisotopic mass673.346191 Da
  • ChemSpider ID2336202

  • defined stereocentres - 9 of 14 defined stereocentres

More details:

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

(3β,4β,5ξ,9ξ,12ξ,14ξ,16β,17ξ)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl 3,5-dimethoxybenzoate [ACD/IUPAC Name]
(3β,4β,5ξ,9ξ,12ξ,14ξ,16β,17ξ)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl-3,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,5-Diméthoxybenzoate de (3β,4β,5ξ,9ξ,12ξ,14ξ,16β,17ξ)-4,12,14,16,17,20-hexahydroxy-4,9-époxycévan-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dimethoxy-, (3β,4β,5ξ,9ξ,12ξ,14ξ,16β,17ξ)-4,9-epoxy-4,12,14,16,17,20-hexahydroxycevan-3-yl ester [ACD/Index Name]
136060-11-2 [RN]
3-(3,5-Dimethoxybenzoyl)veracevine
Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,5-dimethoxybenzoate), (3-β,4-α,16-β)-
Veracevine, 3-(3,5-dimethoxybenzoate)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 821.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.1±3.0 kJ/mol
Flash Point: 450.3±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 171.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.67
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 15.35
ACD/KOC (pH 7.4): 176.93
Polar Surface Area: 179 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 462.3±5.0 cm3

Click to predict properties on the Chemicalize site


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