ChemSpider 2D Image | (5'alpha,8xi)-2'-Ethyl-12'-hydroxy-5'-methyl-3',6',18-trioxo-5'-phenylergotaman | C34H37N5O5

(5'α,8ξ)-2'-Ethyl-12'-hydroxy-5'-methyl-3',6',18-trioxo-5'-phenylergotaman

  • Molecular FormulaC34H37N5O5
  • Average mass595.688 Da
  • Monoisotopic mass595.279480 Da
  • ChemSpider ID7984464

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5'α,8ξ)-2'-Ethyl-12'-hydroxy-5'-methyl-3',6',18-trioxo-5'-phenylergotaman [ACD/IUPAC Name]
(5'α,8ξ)-2'-Ethyl-12'-hydroxy-5'-methyl-3',6',18-trioxo-5'-phenylergotaman [German] [ACD/IUPAC Name]
(5'α,8ξ)-2'-Éthyl-12'-hydroxy-5'-méthyl-3',6',18-trioxo-5'-phénylergotaman [French] [ACD/IUPAC Name]
Ergotaman, 2'-ethyl-12'-hydroxy-5'-methyl-3',6',18-trioxo-5'-phenyl-, (5'α,8ξ)- [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: 909.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 504.1±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 163.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 25.99
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 88.59
ACD/KOC (pH 7.4): 751.23
Polar Surface Area: 118 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 79.7±5.0 dyne/cm
Molar Volume: 409.2±5.0 cm3

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