ChemSpider 2D Image | Wilfornine A | C45H51NO20

Wilfornine A

  • Molecular FormulaC45H51NO20
  • Average mass925.881 Da
  • Monoisotopic mass925.300415 Da
  • ChemSpider ID10003700

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-Pentaacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacos a-7,9,11-trien-15-yl benzoate [ACD/IUPAC Name]
(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-Pentaacetoxy-21-(acetoxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacos a-7,9,11-trien-15-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacétoxy-21-(acétoxyméthyl)-26-hydroxy-3,15,26-triméthyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07 ,12]hexacosa-7,9,11-trién-15-yle [French] [ACD/IUPAC Name]
Wilfornine A
345954-00-9 [RN]
MFCD21363962
  • Miscellaneous

    • Chemical Class:

      A sesquiterpene alkaloid that is isolated from <ital>Tripterygium wilfordii</ital>. ChEBI CHEBI:132387
      A sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. ChEBI CHEBI:132387

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

Density: 1.4±0.1 g/cm3
Boiling Point: 890.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.6±3.0 kJ/mol
Flash Point: 492.3±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 218.4±0.4 cm3
#H bond acceptors: 21
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4416.47
ACD/KOC (pH 5.5): 14140.06
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4426.36
ACD/KOC (pH 7.4): 14171.75
Polar Surface Area: 279 Å2
Polarizability: 86.6±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 649.5±5.0 cm3

Click to predict properties on the Chemicalize site


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