ChemSpider 2D Image | mergocriptine | C33H43N5O5

mergocriptine

  • Molecular FormulaC33H43N5O5
  • Average mass589.725 Da
  • Monoisotopic mass589.326416 Da
  • ChemSpider ID49488
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5'a)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-2-methyl-3',6',18-trioxoergotaman
(5'α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-2-methyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-2-methyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-2-méthyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
2-Methyl-a-ergocryptine
81968-16-3 [RN]
Ergotaman, 12'-hydroxy-2-methyl-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxo-, (5'α)- [ACD/Index Name]
mergocriptina [Spanish] [INN]
mergocriptine [INN]
mergocriptinum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5762 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 865.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±3.0 kJ/mol
Flash Point: 477.3±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 162.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 3.27
ACD/KOC (pH 5.5): 28.51
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 86.01
ACD/KOC (pH 7.4): 749.20
Polar Surface Area: 118 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 68.7±5.0 dyne/cm
Molar Volume: 432.4±5.0 cm3

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