ChemSpider 2D Image | (1alpha,6alpha,7beta,14alpha,16beta)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate | C35H49NO10

(1α,6α,7β,14α,16β)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate

  • Molecular FormulaC35H49NO10
  • Average mass643.764 Da
  • Monoisotopic mass643.335632 Da
  • ChemSpider ID22871460

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(1α,6α,7β,14α,16β)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate [ACD/IUPAC Name]
(1α,6α,7β,14α,16β)-8-Acetoxy-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (1α,6α,7β,14α,16β)-8-acétoxy-20-éthyl-13-hydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)aconitan-14-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, (1α,6α,7β,14α,16β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl ester [ACD/Index Name]
79592-91-9 [RN]
BulleyaconitineA
CRASSICAULINE A
UNII-7VFN6Z3BRE
107668-79-1 [RN]
Bulleyaconitine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 370.0±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 166.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 13.80
ACD/KOC (pH 5.5): 146.34
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.53
ACD/KOC (pH 7.4): 663.05
Polar Surface Area: 122 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 494.1±5.0 cm3

Click to predict properties on the Chemicalize site


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