ChemSpider 2D Image | (3beta,7alpha,12xi)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl (9E)-9-octadecenoate | C33H52O7

(3β,7α,12ξ)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl (9E)-9-octadecenoate

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID4946807

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3β,7α,12ξ)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl (9E)-9-octadecenoate [ACD/IUPAC Name]
(3β,7α,12ξ)-3,7-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-15-yl-(9E)-9-octadecenoat [German] [ACD/IUPAC Name]
(9E)-9-Octadécénoate de (3β,7α,12ξ)-3,7-dihydroxy-8-oxo-12,13-époxytrichothec-9-én-15-yle [French] [ACD/IUPAC Name]
9-Octadecenoic acid, (2α,3α,6β,7β,11β,12ξ)-12,13-epoxy-3,7-dihydroxy-8-oxotrichothec-9-en-15-yl ester, (9E)- [ACD/Index Name]
131180-25-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 683.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.7±6.0 kJ/mol
Flash Point: 209.9±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 154.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 99468.47
ACD/KOC (pH 5.5): 131498.94
ACD/LogD (pH 7.4): 6.88
ACD/BCF (pH 7.4): 99464.10
ACD/KOC (pH 7.4): 131493.16
Polar Surface Area: 106 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 488.7±5.0 cm3

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