ChemSpider 2D Image | (3beta,4beta,5xi,8xi,12xi,13xi,15alpha,16beta,17xi)-4,14,15,16,20-Pentahydroxy-4,9-epoxycevan-3-yl 3,4-dimethoxybenzoate | C36H51NO10

(3β,4β,5ξ,8ξ,12ξ,13ξ,15α,16β,17ξ)-4,14,15,16,20-Pentahydroxy-4,9-epoxycevan-3-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC36H51NO10
  • Average mass657.791 Da
  • Monoisotopic mass657.351318 Da
  • ChemSpider ID32904

  • defined stereocentres - 10 of 15 defined stereocentres

More details:

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

(3β,4β,5ξ,8ξ,12ξ,13ξ,15α,16β,17ξ)-4,14,15,16,20-Pentahydroxy-4,9-epoxycevan-3-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
(3β,4β,5ξ,8ξ,12ξ,13ξ,15α,16β,17ξ)-4,14,15,16,20-Pentahydroxy-4,9-epoxycevan-3-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
3,4-Diméthoxybenzoate de (3β,4β,5ξ,8ξ,12ξ,13ξ,15α,16β,17ξ)-4,14,15,16,20-pentahydroxy-4,9-époxycévan-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, (3β,4β,5ξ,8ξ,12ξ,13ξ,15α,16β,17ξ)-4,9-epoxy-4,14,15,16,20-pentahydroxycevan-3-yl ester [ACD/Index Name]
31329-58-5 [RN]
4,9-Epoxycevane-3-β,4-β,14,15-α,16-β,20-hexol 3-veratrate
4-21-00-06777 [Beilstein]
Cevane-3-β,4-β,14,15-α,16-β,20-hexol, 4,9-epoxy-, 3-veratrate
Veratroylzygadenine

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

BRN 0075325 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 774.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 422.3±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 169.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.16
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 42.55
Polar Surface Area: 158 Å2
Polarizability: 67.3±0.5 10-24cm3
Surface Tension: 71.3±5.0 dyne/cm
Molar Volume: 466.2±5.0 cm3

Click to predict properties on the Chemicalize site


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