ChemSpider 2D Image | (2'xi,5alpha,5'alpha,8xi,10beta)-5'-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-9,10-dihydroergotaman | C34H39N5O5

(2'ξ,5α,5'α,8ξ,10β)-5'-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-9,10-dihydroergotaman

  • Molecular FormulaC34H39N5O5
  • Average mass597.704 Da
  • Monoisotopic mass597.295105 Da
  • ChemSpider ID68026063

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2'ξ,5α,5'α,8ξ,10β)-5'-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(2'ξ,5α,5'α,8ξ,10β)-5'-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(2'ξ,5α,5'α,8ξ,10β)-5'-Benzyl-2'-éthyl-12'-hydroxy-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 2'-ethyl-9,10-dihydro-12'-hydroxy-3',6',18-trioxo-5'-(phenylmethyl)-, (2'ξ,5α,5'α,8ξ,10β)- [ACD/Index Name]
9,10-Dihydroergostine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 901.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.4±3.0 kJ/mol
Flash Point: 499.3±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 164.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 2.63
ACD/KOC (pH 5.5): 21.21
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 91.51
ACD/KOC (pH 7.4): 739.05
Polar Surface Area: 118 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 77.9±5.0 dyne/cm
Molar Volume: 416.9±5.0 cm3

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