ChemSpider 2D Image | (5'beta)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman | C30H37N5O5

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

  • Molecular FormulaC30H37N5O5
  • Average mass547.645 Da
  • Monoisotopic mass547.279480 Da
  • ChemSpider ID151613

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5'β)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'β)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'β)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-méthyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 12'-hydroxy-2'-methyl-5'-[(1S)-1-methylpropyl]-3',6',18-trioxo-, (5'β)- [ACD/Index Name]
60192-59-8 [RN]
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(1-methylpropyl)-, (5'-α(S))- (9CI)
β-Ergosine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 861.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 474.6±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.61
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 19.04
ACD/KOC (pH 7.4): 250.31
Polar Surface Area: 118 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 384.1±5.0 cm3

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