ChemSpider 2D Image | (2'beta,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo-1,15-didehydro-14,15-dihydroergotaman | C32H40BrN5O5

(2'β,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo-1,15-didehydro-14,15-dihydroergotaman

  • Molecular FormulaC32H40BrN5O5
  • Average mass654.594 Da
  • Monoisotopic mass653.221252 Da
  • ChemSpider ID111309707

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2'β,5'α)-2-Brom-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo-1,15-didehydro-14,15-dihydroergotaman [German] [ACD/IUPAC Name]
(2'β,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo-1,15-didehydro-14,15-dihydroergotaman [ACD/IUPAC Name]
(2'β,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxo-1,15-didéhydro-14,15-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 2-bromo-1,15-didehydro-14,15-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxo-, (2'β,5'α)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 913.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.7±6.0 kJ/mol
Flash Point: 506.0±34.3 °C
Index of Refraction: 1.740
Molar Refractivity: 162.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 15.14
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 35.05
ACD/KOC (pH 7.4): 395.53
Polar Surface Area: 115 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 403.4±7.0 cm3

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