ChemSpider 2D Image | (2'xi,5'alpha)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman | C31H39N5O5

(2'ξ,5'α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman

  • Molecular FormulaC31H39N5O5
  • Average mass561.672 Da
  • Monoisotopic mass561.295105 Da
  • ChemSpider ID4476071
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(2'ξ,5'α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(2'ξ,5'α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(2'ξ,5'α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 12'-hydroxy-2',5'-bis(1-methylethyl)-3',6',18-trioxo-, (2'ξ,5'α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 858.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.7±3.0 kJ/mol
Flash Point: 472.9±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 153.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.50
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 28.44
ACD/KOC (pH 7.4): 333.50
Polar Surface Area: 118 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 400.7±5.0 cm3

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