ChemSpider 2D Image | (5xi,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman | C32H40BrN5O5

(5ξ,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman

  • Molecular FormulaC32H40BrN5O5
  • Average mass654.594 Da
  • Monoisotopic mass653.221252 Da
  • ChemSpider ID25022670

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(5ξ,5'α)-2-Brom-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5ξ,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5ξ,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxo-, (5ξ,5'α)- [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: 891.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.7±3.0 kJ/mol
Flash Point: 492.8±34.3 °C
Index of Refraction: 1.697
Molar Refractivity: 165.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 19.26
ACD/KOC (pH 5.5): 135.31
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 235.46
ACD/KOC (pH 7.4): 1654.52
Polar Surface Area: 118 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 429.4±5.0 cm3

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