ChemSpider 2D Image | (5alpha,8alpha)-8-({(2S,5S,10aR,10bS)-5-[(2S)-2-Butanyl]-10b-hydroxy-2-isopropyl-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 | C32H42N5O5

(5α,8α)-8-({(2S,5S,10aR,10bS)-5-[(2S)-2-Butanyl]-10b-hydroxy-2-isopropyl-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 FormulaC32H42N5O5
  • Average mass576.706 Da
  • Monoisotopic mass576.318054 Da
  • ChemSpider ID1400619

  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5α,8α)-8-({(2S,5S,10aR,10bS)-5-[(2S)-2-Butanyl]-10b-hydroxy-2-isopropyl-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]
(5α,8α)-8-({(2S,5S,10aR,10bS)-5-[(2S)-2-Butanyl]-10b-hydroxy-2-isopropyl-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]
(5α,8α)-8-({(2S,5S,10aR,10bS)-5-[(2S)-2-Butanyl]-10b-hydroxy-2-isopropyl-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,10aR,10bS)-octahydro-10b-hydroxy-2-(1-methylethyl)-5-[(1S)-1-methylpropyl]-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]amino]carbonyl]-, (5 ;α,8α)- [ACD/Index Name]

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

ZINC02126410 [DBID]

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

Density:
Boiling Point: 861.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 474.8±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 16.69
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 47.92
ACD/KOC (pH 7.4): 484.52
Polar Surface Area: 119 Å2
Polarizability:
Surface Tension:
Molar Volume:

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