ChemSpider 2D Image | TRICHOTHECOLONE PALMITATE | C31H50O5

TRICHOTHECOLONE PALMITATE

  • Molecular FormulaC31H50O5
  • Average mass502.726 Da
  • Monoisotopic mass502.365814 Da
  • ChemSpider ID52085823

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(4β,12ξ)-8-Oxo-12,13-epoxytrichothec-9-en-4-yl palmitate [ACD/IUPAC Name]
(4β,12ξ)-8-Oxo-12,13-epoxytrichothec-9-en-4-ylpalmitat [German] [ACD/IUPAC Name]
100667-47-8 [RN]
Hexadecanoic acid, (4β,12ξ)-12,13-epoxy-8-oxotrichothec-9-en-4-yl ester [ACD/Index Name]
Palmitate de (4β,12ξ)-8-oxo-12,13-époxytrichothec-9-én-4-yle [French] [ACD/IUPAC Name]
TRICHOTHECOLONE PALMITATE

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

1R3CQO7CKO [DBID]
UNII:1R3CQO7CKO [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 584.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 268.1±18.1 °C
Index of Refraction: 1.521
Molar Refractivity: 142.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 8.41
ACD/LogD (pH 5.5): 8.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 756579.81
ACD/LogD (pH 7.4): 8.27
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 756579.81
Polar Surface Area: 65 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 468.2±5.0 cm3

Click to predict properties on the Chemicalize site


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