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

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

  • Molecular FormulaC36H51NO11
  • Average mass673.790 Da
  • Monoisotopic mass673.346191 Da
  • ChemSpider ID16498858
  • defined stereocentres - 12 of 14 defined stereocentres


More details:






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

(4S,6aS,6bR,8S,8aS,9R,9aS,12S,15aS,15bR,16aR,16bS)-4,6b,8,8a,9,15b-hexahydroxy-9,12,16b-trimethyldocosahydro-2H-4,16a-epoxybenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-3-yl 3,4-dimethoxybenzoate
(4α,5ξ,16β)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(4α,5ξ,16β)-4,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (4α,5ξ,16β)-4,12,14,16,17,20-hexahydroxy-4,9-époxycévan-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (4α,5ξ,16β)-4,9-epoxy-4,12,14,16,17,20-hexahydroxycevan-3-yl ester [ACD/Index Name]
Cevane-3,4,12,14,16,17,20-heptol,4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3b,4a,16b)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 814.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.1±3.0 kJ/mol
Flash Point: 446.4±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: 3.48
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): 2.03
ACD/BCF (pH 7.4): 15.45
ACD/KOC (pH 7.4): 177.51
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

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