ChemSpider 2D Image | (8beta)-8-{[(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]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium | C33H36N5O5

(8β)-8-{[(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]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium

  • Molecular FormulaC33H36N5O5
  • Average mass582.669 Da
  • Monoisotopic mass582.271118 Da
  • ChemSpider ID128920162

  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8β)-8-{[(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]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium [German] [ACD/IUPAC Name]
(8β)-8-{[(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]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium [ACD/IUPAC Name]
(8β)-8-{[(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]carbamoyl}-6-méthyl-9,10-didéhydroergolin-6-ium [French] [ACD/IUPAC Name]
Ergotaman, 12'-hydroxy-2'-methyl-3',6',18-trioxo-5'-(phenylmethyl)-, conjugate monoacid, (5'α)- [ACD/Index Name]
8β-{[(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]carbamoyl}-6-methyl-9,10-didehydroergolin-6-ium
Ergotamine [Wiki]
ergotamine cation
ergotamine(1+)
  • Miscellaneous

    • Chemical Class:

      A tertiary ammonium ion that is conjugate acid of ergotamine resulting from the protonation of the tertiary amino group; major species at pH 7.3. ChEBI CHEBI:190463

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

Density:
Boiling Point: 914.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.3±3.0 kJ/mol
Flash Point: 506.9±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 13.64
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 36.26
ACD/KOC (pH 7.4): 396.82
Polar Surface Area: 119 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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