ChemSpider 2D Image | (5'alpha)-12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman | C30H39N5O5

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

  • Molecular FormulaC30H39N5O5
  • Average mass549.661 Da
  • Monoisotopic mass549.295105 Da
  • ChemSpider ID9931969

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(5'α)-12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-5'-isobutyl-2'-méthyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxo-, (5'α)- [ACD/Index Name]
7288-61-1 [RN]
9,10-Dihydroergosine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 846.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 129.0±3.0 kJ/mol
    Flash Point: 466.0±34.3 °C
    Index of Refraction: 1.684
    Molar Refractivity: 148.7±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.89
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 22.98
    ACD/KOC (pH 7.4): 274.87
    Polar Surface Area: 118 Å2
    Polarizability: 58.9±0.5 10-24cm3
    Surface Tension: 72.6±5.0 dyne/cm
    Molar Volume: 391.5±5.0 cm3

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