ChemSpider 2D Image | 5'-[(2S)-2-Butanyl]-2'-ethyl-12'-hydroxy-3',6',18-trioxoergotaman | C31H39N5O5

5'-[(2S)-2-Butanyl]-2'-ethyl-12'-hydroxy-3',6',18-trioxoergotaman

  • Molecular FormulaC31H39N5O5
  • Average mass561.672 Da
  • Monoisotopic mass561.295105 Da
  • ChemSpider ID150090

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

5'-[(2S)-2-Butanyl]-2'-ethyl-12'-hydroxy-3',6',18-trioxoergotaman [ACD/IUPAC Name]
5'-[(2S)-2-Butanyl]-2'-ethyl-12'-hydroxy-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
5'-[(2S)-2-Butanyl]-2'-éthyl-12'-hydroxy-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 2'-ethyl-12'-hydroxy-5'-[(1S)-1-methylpropyl]-3',6',18-trioxo- [ACD/Index Name]
65756-55-0 [RN]
Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(1-methylpropyl)-, (5'-α(S))- (9CI)
ERGOTAMAN-3,6,18-TRIONE,2-ETHYL-12-HYDROXY-5-(1-METHYLPROPYL)-,(5-A(S))- (9CI)
β-Ergoptine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 863.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.5±3.0 kJ/mol
Flash Point: 476.2±34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 153.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 12.38
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 31.69
ACD/KOC (pH 7.4): 360.33
Polar Surface Area: 118 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 400.1±5.0 cm3

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