ChemSpider 2D Image | (2'beta)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo(17,17,17-~2~H_3_)ergotaman | C32H38D3N5O5

(2'β)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo(17,17,17-2H3)ergotaman

  • Molecular FormulaC32H38D3N5O5
  • Average mass578.717 Da
  • Monoisotopic mass578.329590 Da
  • ChemSpider ID107442374

  • defined stereocentres - 5 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2'β)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo(17,17,17-2H3)ergotaman [German] [ACD/IUPAC Name]
(2'β)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo(17,17,17-2H3)ergotaman [ACD/IUPAC Name]
(2'β)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo(17,17,17-2H3)ergotaman [French] [ACD/IUPAC Name]
Ergotaman-17,17,17-d3, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxo-, (2'β)- [ACD/Index Name]
1794783-50-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 861.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 475.0±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 157.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 16.69
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 47.92
ACD/KOC (pH 7.4): 484.52
Polar Surface Area: 118 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 416.8±5.0 cm3

Click to predict properties on the Chemicalize site


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