ChemSpider 2D Image | 12,13-DEOXYTRICHOVERRIN A | C29H40O8

12,13-DEOXYTRICHOVERRIN A

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID4952599

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2Z,4E,6S,7S)-6,7-Dihydroxy-2,4-octadiénoate de (2α,4β,5α)-15-{[(2E)-5-hydroxy-3-méthyl-2-pentenoyl]oxy}trichotheca-9,12-dién-4-yle [French] [ACD/IUPAC Name]
(2α,4β,5α)-15-{[(2E)-5-Hydroxy-3-methyl-2-pentenoyl]oxy}trichotheca-9,12-dien-4-yl (2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoate [ACD/IUPAC Name]
(2α,4β,5α)-15-{[(2E)-5-Hydroxy-3-methyl-2-pentenoyl]oxy}trichotheca-9,12-dien-4-yl-(2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoat [German] [ACD/IUPAC Name]
12,13-DEOXYTRICHOVERRIN A
123025-01-4 [RN]
2,4-Octadienoic acid, 6,7-dihydroxy-, (4β,5α)-15-[[(2E)-5-hydroxy-3-methyl-1-oxo-2-penten-1-yl]oxy]trichotheca-9,12-dien-4-yl ester, (2Z,4E,6S,7S)- [ACD/Index Name]
12,13-Deoxytrichoverrin
Trichotheca-9,12-diene-4,15-diol, 4-(6,7-dihydroxy-2,4-octadienoate) 15-(5-hydroxy-3-methyl-2-pentenoate), (4β(2E,4E,6S,7S),15(E))-

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

9838880GAY [DBID]
UNII:9838880GAY [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 660.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±6.0 kJ/mol
Flash Point: 210.5±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.34
ACD/KOC (pH 5.5): 1411.06
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.34
ACD/KOC (pH 7.4): 1411.06
Polar Surface Area: 123 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 422.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement