ChemSpider 2D Image | (5'alpha)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo(17-~13~C,17,17,17-~2~H_3_)-9,10-dihydroergotaman | C3213CH34D3N5O5

(5'α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo(17-13C,17,17,17-2H3)-9,10-dihydroergotaman

  • Molecular FormulaC3213CH34D3N5O5
  • Average mass587.688 Da
  • Monoisotopic mass587.301636 Da
  • ChemSpider ID107449041

  • defined stereocentres - 6 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(5'α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo(17-13C,17,17,17-2H3)-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo(17-13C,17,17,17-2H3)-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α)-5'-Benzyl-12'-hydroxy-2'-méthyl-3',6',18-trioxo(17-13C,17,17,17-2H3)-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman-17-13C-17,17,17-d3, 9,10-dihydro-12'-hydroxy-2'-methyl-3',6',18-trioxo-5'-(phenylmethyl)-, (5'α)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.727
Molar Refractivity: 159.5±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 79.9±5.0 dyne/cm
Molar Volume: 400.8±5.0 cm3

Click to predict properties on the Chemicalize site


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