ChemSpider 2D Image | (5alpha,5'alpha,11'alpha,12'beta)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman | C32H41N5O5

(5α,5'α,11'α,12'β)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman

  • Molecular FormulaC32H41N5O5
  • Average mass575.698 Da
  • Monoisotopic mass575.310791 Da
  • ChemSpider ID5036551

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5α,5'α,11'α,12'β)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5α,5'α,11'α,12'β)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5α,5'α,11'α,12'β)-12'-Hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxo-, (5α,5'α,11'α,12'β)- [ACD/Index Name]

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

NCGC00016475-01 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 861.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 475.0±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 157.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 16.69
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 47.92
ACD/KOC (pH 7.4): 484.52
Polar Surface Area: 118 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 416.8±5.0 cm3

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