ChemSpider 2D Image | (2'beta,5'alpha,8alpha,11'alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman | C35H39N5O5

(2'β,5'α,8α,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman

  • Molecular FormulaC35H39N5O5
  • Average mass609.715 Da
  • Monoisotopic mass609.295105 Da
  • ChemSpider ID5036944
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2'β,5'α,8α,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(2'β,5'α,8α,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(2'β,5'α,8α,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 12'-hydroxy-2'-(1-methylethyl)-3',6',18-trioxo-5'-(phenylmethyl)-, (2'β,5'α,8α,11'α)- [ACD/Index Name]

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

NCGC00017374-01 [DBID]
TNP00324 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 912.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.0±3.0 kJ/mol
Flash Point: 505.8±34.3 °C
Index of Refraction: 1.721
Molar Refractivity: 168.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 31.35
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 115.51
ACD/KOC (pH 7.4): 909.56
Polar Surface Area: 118 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 426.1±5.0 cm3

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