ChemSpider 2D Image | SCIRPENOL 4-MONOPALMITATE | C31H52O6

SCIRPENOL 4-MONOPALMITATE

  • Molecular FormulaC31H52O6
  • Average mass520.741 Da
  • Monoisotopic mass520.376404 Da
  • ChemSpider ID52085763

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3α,4β,12ξ)-3,15-Dihydroxy-12,13-epoxytrichothec-9-en-4-yl palmitate [ACD/IUPAC Name]
(3α,4β,12ξ)-3,15-Dihydroxy-12,13-epoxytrichothec-9-en-4-ylpalmitat [German] [ACD/IUPAC Name]
Hexadecanoic acid, (3α,4β,12ξ)-12,13-epoxy-3,15-dihydroxytrichothec-9-en-4-yl ester [ACD/Index Name]
Palmitate de (3α,4β,12ξ)-3,15-dihydroxy-12,13-époxytrichothec-9-én-4-yle [French] [ACD/IUPAC Name]
SCIRPENOL 4-MONOPALMITATE

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

640GM19F23 [DBID]
UNII:640GM19F23 [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: 611.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.2±6.0 kJ/mol
Flash Point: 187.0±25.0 °C
Index of Refraction: 1.536
Molar Refractivity: 145.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 407723.16
ACD/KOC (pH 5.5): 360970.94
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 407722.72
ACD/KOC (pH 7.4): 360970.53
Polar Surface Area: 89 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 466.4±5.0 cm3

Click to predict properties on the Chemicalize site


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