ChemSpider 2D Image | ERGOCRISTAM | C35H39N5O4

ERGOCRISTAM

  • Molecular FormulaC35H39N5O4
  • Average mass593.715 Da
  • Monoisotopic mass593.300232 Da
  • ChemSpider ID58828136
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(8β)-N-{(2S)-1-[(3S,8aR)-3-Benzyl-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxo-2-butanyl}-6-methyl-9,10-didehydroergolin-8-carboxamid [German] [ACD/IUPAC Name]
(8β)-N-{(2S)-1-[(3S,8aR)-3-Benzyl-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-methyl-1-oxo-2-butanyl}-6-methyl-9,10-didehydroergoline-8-carboxamide [ACD/IUPAC Name]
(8β)-N-{(2S)-1-[(3S,8aR)-3-Benzyl-1,4-dioxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]-3-méthyl-1-oxo-2-butanyl}-6-méthyl-9,10-didéhydroergoline-8-carboxamide [French] [ACD/IUPAC Name]
50868-53-6 [RN]
ERGOCRISTAM
Ergoline-8-carboxamide, 9,10-didehydro-N-[(1S)-1-[[(3S,8aR)-hexahydro-1,4-dioxo-3-(phenylmethyl)pyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl]-2-methylpropyl]-6-methyl-, (8β)- [ACD/Index Name]

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

T9076AU4K7 [DBID]
UNII:T9076AU4K7 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 876.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.5±3.0 kJ/mol
Flash Point: 484.1±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 167.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 7.14
ACD/KOC (pH 5.5): 45.13
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 233.76
ACD/KOC (pH 7.4): 1476.57
Polar Surface Area: 106 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 438.3±5.0 cm3

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