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Search term: CWFYFSVSDFREOX-HNLGHXBASA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (8beta)-N-[(2S)-1-({(2S)-1-[(2S)-2-Carbamoyl-2,3-dihydro-1H-indol-1-yl]-4-cyclohexyl-1-oxo-2-butanyl}amino)-3-methyl-1-oxo-2-butanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide | C40H50N6O4

(8β)-N-[(2S)-1-({(2S)-1-[(2S)-2-Carbamoyl-2,3-dihydro-1H-indol-1-yl]-4-cyclohexyl-1-oxo-2-butanyl}amino)-3-methyl-1-oxo-2-butanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide

  • Molecular FormulaC40H50N6O4
  • Average mass678.863 Da
  • Monoisotopic mass678.389343 Da
  • ChemSpider ID20564270

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(8β)-N-[(2S)-1-({(2S)-1-[(2S)-2-Carbamoyl-2,3-dihydro-1H-indol-1-yl]-4-cyclohexyl-1-oxo-2-butanyl}amino)-3-methyl-1-oxo-2-butanyl]-6-methyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-N-[(2S)-1-({(2S)-1-[(2S)-2-Carbamoyl-2,3-dihydro-1H-indol-1-yl]-4-cyclohexyl-1-oxo-2-butanyl}amino)-3-methyl-1-oxo-2-butanyl]-6-methyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-N-[(2S)-1-({(2S)-1-[(2S)-2-Carbamoyl-2,3-dihydro-1H-indol-1-yl]-4-cyclohexyl-1-oxo-2-butanyl}amino)-3-méthyl-1-oxo-2-butanyl]-6-méthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
(8β)-N-[(2S)-1-({(2S)-1-[(2S)-2-carbamoyl-2,3-dihydro-1H-indol-1-yl]-4-cyclohexyl-1-oxobutan-2-yl}amino)-3-methyl-1-oxobutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
Ergoline-8-carboxamide, N-[(1S)-1-[[[(1S)-1-[[(2S)-2-(aminocarbonyl)-2,3-dihydro-1H-indol-1-yl]carbonyl]-3-cyclohexylpropyl]amino]carbonyl]-2-methylpropyl]-9,10-didehydro-6-methyl-, (8β)- [ACD/Index Name]
(6aR,9R)-N-((S)-1-((S)-1-((S)-2-carbamoylindolin-1-yl)-4-cyclohexyl-1-oxobutan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
CHEMBL226694

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1018.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.0±3.0 kJ/mol
Flash Point: 569.6±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 193.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 4
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 79.15
ACD/KOC (pH 5.5): 287.05
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 1960.17
ACD/KOC (pH 7.4): 7109.02
Polar Surface Area: 141 Å2
Polarizability: 76.8±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 523.1±5.0 cm3

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