ChemSpider 2D Image | Ergovaline | C29H35N5O5

Ergovaline

  • Molecular FormulaC29H35N5O5
  • Average mass533.619 Da
  • Monoisotopic mass533.263794 Da
  • ChemSpider ID94635

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5'α)-12'-Hydroxy-5'-isopropyl-2'-methyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-5'-isopropyl-2'-methyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-12'-Hydroxy-5'-isopropyl-2'-méthyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
(5'α)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)ergotaman-3',6',18-trione
2873-38-3 [RN]
Ergotaman, 12'-hydroxy-2'-methyl-5'-(1-methylethyl)-3',6',18-trioxo-, (5'α)- [ACD/Index Name]
Ergovaline [Wiki]
(5'α)-12'-HYDROXY-2'-METHYL-5'-(1-METHYLETHYL)-ERGOTAMAN-3',6',18-TRIONE
(6aR,9R)-N-((2R,5S,10aS,10bS)-10b-hydroxy-5-isopropyl-2-methyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
12'-Hydroxy-2'-methyl-5'α-(1-methylethyl)-ergotaman-3',6',18-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

059E2O9IV4 [DBID]
UNII:059E2O9IV4 [DBID]
UNII-059E2O9IV4 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 859.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 130.8±3.0 kJ/mol
    Flash Point: 473.4±34.3 °C
    Index of Refraction: 1.710
    Molar Refractivity: 143.8±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.70
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 10.72
    ACD/KOC (pH 7.4): 165.81
    Polar Surface Area: 118 Å2
    Polarizability: 57.0±0.5 10-24cm3
    Surface Tension: 76.5±5.0 dyne/cm
    Molar Volume: 368.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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