ChemSpider 2D Image | Thaxtomin A | C22H22N4O6

Thaxtomin A

  • Molecular FormulaC22H22N4O6
  • Average mass438.433 Da
  • Monoisotopic mass438.153931 Da
  • ChemSpider ID49071009
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,6R)-3-Hydroxy-3-(3-hydroxybenzyl)-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazindion [German] [ACD/IUPAC Name]
(3R,6R)-3-Hydroxy-3-(3-hydroxybenzyl)-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazinedione [ACD/IUPAC Name]
(3R,6R)-3-Hydroxy-3-(3-hydroxybenzyl)-1,4-diméthyl-6-[(4-nitro-1H-indol-3-yl)méthyl]-2,5-pipérazinedione [French] [ACD/IUPAC Name]
(3R,6S)-3-hydroxy-3-[(3-hydroxyphenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]-2,5-piperazinedione
122380-18-1 [RN]
2,5-Piperazinedione, 3-hydroxy-3-[(3-hydroxyphenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]-, (3R,6R)- [ACD/Index Name]
Thaxtomin A
Thaxtomine A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 794.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 434.3±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.65
ACD/KOC (pH 5.5): 135.05
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.62
ACD/KOC (pH 7.4): 134.49
Polar Surface Area: 143 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 296.3±3.0 cm3

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