ChemSpider 2D Image | (4alpha,8alpha)-8-Hydroxy-15-{[(2E)-5-hydroxy-3-methyl-2-pentenoyl]oxy}-12,13-epoxytrichothec-9-en-4-yl (2Z,4E,6R,7R)-6,7-dihydroxy-2,4-octadienoate | C29H40O10

(4α,8α)-8-Hydroxy-15-{[(2E)-5-hydroxy-3-methyl-2-pentenoyl]oxy}-12,13-epoxytrichothec-9-en-4-yl (2Z,4E,6R,7R)-6,7-dihydroxy-2,4-octadienoate

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID8682224

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2Z,4E,6R,7R)-6,7-Dihydroxy-2,4-octadiénoate de (4α,8α)-8-hydroxy-15-{[(2E)-5-hydroxy-3-méthyl-2-pentenoyl]oxy}-12,13-époxytrichothec-9-én-4-yle [French] [ACD/IUPAC Name]
(4α,8α)-8-Hydroxy-15-{[(2E)-5-hydroxy-3-methyl-2-pentenoyl]oxy}-12,13-epoxytrichothec-9-en-4-yl (2Z,4E,6R,7R)-6,7-dihydroxy-2,4-octadienoate [ACD/IUPAC Name]
(4α,8α)-8-Hydroxy-15-{[(2E)-5-hydroxy-3-methyl-2-pentenoyl]oxy}-12,13-epoxytrichothec-9-en-4-yl-(2Z,4E,6R,7R)-6,7-dihydroxy-2,4-octadienoat [German] [ACD/IUPAC Name]
2,4-Octadienoic acid, 6,7-dihydroxy-, (2α,4β,6β,8β,11β,12α)-12,13-epoxy-8-hydroxy-15-[[(2E)-5-hydroxy-3-methyl-1-oxo-2-penten-1-yl]oxy]trichothec-9-en-4-yl ester, (2Z,4E,6R,7R)- [ACD/Index Name]
8a-Hydroxyisotrichoverrin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 724.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.9±6.0 kJ/mol
Flash Point: 233.5±26.4 °C
Index of Refraction: 1.597
Molar Refractivity: 140.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 85.90
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.53
ACD/KOC (pH 7.4): 85.90
Polar Surface Area: 155 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 412.5±5.0 cm3

Click to predict properties on the Chemicalize site


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