ChemSpider 2D Image | (2S,5S)-9-(3,7-Dimethyl-1,6-octadien-3-yl)-5-(hydroxymethyl)-1-methyl-2-[(~2~H_7_)-2-propanyl](2-~2~H)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one | C27H31D8N3O2

(2S,5S)-9-(3,7-Dimethyl-1,6-octadien-3-yl)-5-(hydroxymethyl)-1-methyl-2-[(2H7)-2-propanyl](2-2H)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one

  • Molecular FormulaC27H31D8N3O2
  • Average mass445.667 Da
  • Monoisotopic mass445.354431 Da
  • ChemSpider ID107445441

  • defined stereocentres - 2 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,5S)-9-(3,7-Dimethyl-1,6-octadien-3-yl)-5-(hydroxymethyl)-1-methyl-2-[(2H7)-2-propanyl](2-2H)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-on [German] [ACD/IUPAC Name]
(2S,5S)-9-(3,7-Dimethyl-1,6-octadien-3-yl)-5-(hydroxymethyl)-1-methyl-2-[(2H7)-2-propanyl](2-2H)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [ACD/IUPAC Name]
(2S,5S)-9-(3,7-Diméthyl-1,6-octadién-3-yl)-5-(hydroxyméthyl)-1-méthyl-2-[(2H7)-2-propanyl](2-2H)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one [French] [ACD/IUPAC Name]
3H-1,4-Diazonino[7,6,5-cd]indol-3-one-2-d, 9-(1-ethenyl-1,5-dimethyl-4-hexen-1-yl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-[1-(methyl-d3)ethyl-1,2,2,2-d4]-, (2S,5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 665.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 356.0±31.5 °C
Index of Refraction: 1.558
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4951.11
ACD/KOC (pH 5.5): 15355.20
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4951.34
ACD/KOC (pH 7.4): 15355.87
Polar Surface Area: 68 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 412.7±3.0 cm3

Click to predict properties on the Chemicalize site


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