ChemSpider 2D Image | (8beta)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-(~13~C)methyl-9,10-didehydroergoline-8-carboximidic acid | C3213CH35N5O5

(8β)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-(13C)methyl-9,10-didehydroergoline-8-carboximidic acid

  • Molecular FormulaC3213CH35N5O5
  • Average mass582.654 Da
  • Monoisotopic mass582.267151 Da
  • ChemSpider ID57267229

  • defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(8β)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-(13C)methyl-9,10-didehydroergolin-8-carboximidsäure [German] [ACD/IUPAC Name]
(8β)-N-[(2R,5S,10aS,10bS)-5-Benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-(13C)methyl-9,10-didehydroergoline-8-carboximidic acid [ACD/IUPAC Name]
Acide (8β)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-méthyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-6-(13C)méthyl-9,10-didéhydroergoline-8-carboximidique [French] [ACD/IUPAC Name]
Ergoline-8-carboximidic acid, 9,10-didehydro-6-(methyl-13C)-N-[(2R,5S,10aS,10bS)-octahydro-10b-hydroxy-2-methyl-3,6-dioxo-5-(phenylmethyl)-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-, (8β)- [ACD/Index Name]
ERGOTAMINE-13C-D3

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: 1.766
Molar Refractivity: 157.7±0.5 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: 62.5±0.5 10-24cm3
Surface Tension: 66.6±7.0 dyne/cm
Molar Volume: 381.1±7.0 cm3

Click to predict properties on the Chemicalize site


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