ChemSpider 2D Image | 12'-Hydroxy-2'-isopropyl-5'-(2-methyl-2-butanyl)-3',6',18-trioxo-9,10-dihydroergotaman | C33H45N5O5

12'-Hydroxy-2'-isopropyl-5'-(2-methyl-2-butanyl)-3',6',18-trioxo-9,10-dihydroergotaman

  • Molecular FormulaC33H45N5O5
  • Average mass591.741 Da
  • Monoisotopic mass591.342041 Da
  • ChemSpider ID515264

More details:

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

12'-Hydroxy-2'-isopropyl-5'-(2-methyl-2-butanyl)-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
12'-Hydroxy-2'-isopropyl-5'-(2-methyl-2-butanyl)-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
12'-Hydroxy-2'-isopropyl-5'-(2-méthyl-2-butanyl)-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
8067-24-1 [RN]
Ergotaman, 5'-(1,1-dimethylpropyl)-9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-3',6',18-trioxo- [ACD/Index Name]
Alkergot
Circanol
Deapril-ST
Dihydroergotoxin Mesilat
Dihydroergotoxine Mesilate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 846.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.9±3.0 kJ/mol
Flash Point: 465.9±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 162.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 27.38
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 130.42
ACD/KOC (pH 7.4): 952.54
Polar Surface Area: 118 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 440.0±5.0 cm3

Click to predict properties on the Chemicalize site


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