ChemSpider 2D Image | HC Toxin | C21H32N4O6

HC Toxin

  • Molecular FormulaC21H32N4O6
  • Average mass436.502 Da
  • Monoisotopic mass436.232178 Da
  • ChemSpider ID28296028

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,6S,9S,14aS)-3,6-Dimethyl-9-[6-(2-oxiranyl)-6-oxohexyl]decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,14aS)-3,6-Dimethyl-9-[6-(2-oxiranyl)-6-oxohexyl]decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone [ACD/IUPAC Name]
(3S,6S,9S,14aS)-3,6-Diméthyl-9-[6-(2-oxiranyl)-6-oxohexyl]décahydropyrrolo[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10-tétrone [French] [ACD/IUPAC Name]
83209-65-8 [RN]
HC Toxin
Pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone, decahydro-3,6-dimethyl-9-(6-oxiranyl-6-oxohexyl)-, (3S,6S,9S,14aS)- [ACD/Index Name]
HCTOXIN

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

Density: 1.3±0.1 g/cm3
Boiling Point: 819.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 449.2±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -2.99
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.25
Polar Surface Area: 137 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 339.8±5.0 cm3

Click to predict properties on the Chemicalize site


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