ChemSpider 2D Image | delphinine | C33H45NO9

delphinine

  • Molecular FormulaC33H45NO9
  • Average mass599.712 Da
  • Monoisotopic mass599.309448 Da
  • ChemSpider ID390329
  • defined stereocentres - 12 of 13 defined stereocentres


More details:






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

(1a,6a,14a,16b)-1,6,16-Trimethoxy-4-(methoxymethyl)-20-methylaconitane-8,13,14-triol 8-Acetate 14-Benzoate
(1α,6α,14α,16β)-8-Acetoxy-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate [ACD/IUPAC Name]
(1α,6α,14α,16β)-8-Acetoxy-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl-benzoat [German] [ACD/IUPAC Name]
209-214-0 [EINECS]
561-07-9 [RN]
Aconitane-8,13,14-triol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1α,6α,14α,16β)- [ACD/Index Name]
Benzoate de (1α,6α,14α,16β)-8-acétoxy-13-hydroxy-1,6,16-triméthoxy-4-(méthoxyméthyl)-20-méthylaconitan-14-yle [French] [ACD/IUPAC Name]
delphinine
Delphinin

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

C08677 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 345.0±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 155.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 7.48
ACD/KOC (pH 5.5): 94.18
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.16
ACD/KOC (pH 7.4): 430.10
Polar Surface Area: 113 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 456.6±5.0 cm3

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