PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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

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

  • Molecular FormulaC35H39N5O5
  • Average mass609.715 Da
  • Monoisotopic mass609.295105 Da
  • ChemSpider ID10044719
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2'β,5'β,8α,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(2'β,5'β,8α,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(2'β,5'β,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'β,8α,11'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: 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

Click to predict properties on the Chemicalize site






Advertisement