ChemSpider 2D Image | (5'beta,8alpha,12'beta)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman | C33H35N5O5

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

  • Molecular FormulaC33H35N5O5
  • Average mass581.661 Da
  • Monoisotopic mass581.263794 Da
  • ChemSpider ID78315472

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 914.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.3±3.0 kJ/mol
Flash Point: 506.9±34.3 °C
Index of Refraction: 1.744
Molar Refractivity: 159.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 13.64
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 36.26
ACD/KOC (pH 7.4): 396.82
Polar Surface Area: 118 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 393.4±5.0 cm3

Click to predict properties on the Chemicalize site


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