ChemSpider 2D Image | (8beta)-8-{[(2S,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-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 | C31H40N5O5

(8β)-8-{[(2S,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-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 FormulaC31H40N5O5
  • Average mass562.679 Da
  • Monoisotopic mass562.302368 Da
  • ChemSpider ID10082782

  • Charge - Charge

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(8β)-8-{[(2S,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-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-{[(2S,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-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-{[(2S,5S,10aS,10bS)-10b-Hydroxy-2,5-diisopropyl-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]
Ergolin-6-ium, 9,10-didehydro-6-methyl-8-[[[(2S,5S,10aS,10bS)-octahydro-10b-hydroxy-2,5-bis(1-methylethyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]amino]carbonyl]-, (8β)- [ACD/Index Name]

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

ZINC05224309 [DBID]

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

Density:
Boiling Point: 858.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.7±3.0 kJ/mol
Flash Point: 472.9±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: 3.55
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.50
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 28.44
ACD/KOC (pH 7.4): 333.50
Polar Surface Area: 119 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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