ChemSpider 2D Image | (8beta)-N-[(2S)-1-Hydroxy(3,3,4,4,4-~2~H_5_)-2-butanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide | C20H20D5N3O2

(8β)-N-[(2S)-1-Hydroxy(3,3,4,4,4-2H5)-2-butanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC20H20D5N3O2
  • Average mass344.462 Da
  • Monoisotopic mass344.226074 Da
  • ChemSpider ID78076059

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(8β)-N-[(2S)-1-Hydroxy(3,3,4,4,4-2H5)-2-butanyl]-6-methyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-N-[(2S)-1-Hydroxy(3,3,4,4,4-2H5)-2-butanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-N-[(2S)-1-Hydroxy(3,3,4,4,4-2H5)-2-butanyl]-6-méthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
Ergoline-8-carboxamide, 9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl-2,2,3,3,3-d5]-6-methyl-, (8β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 339.9±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.76
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 9.03
ACD/KOC (pH 7.4): 139.09
Polar Surface Area: 68 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 265.2±5.0 cm3

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