ChemSpider 2D Image | Coniosetin | C25H35NO4

Coniosetin

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID24707071

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3E,5S)-5-[(1S)-1-Hydroxyéthyl]-3-(hydroxy{(1S,2R,4aS,6R,8aR)-1,3,6-triméthyl-2-[(1E,3E)-1,3-pentadién-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}méthylène)-2,4-pyrrolidinedione [French] [ACD/IUPAC Name]
(3E,5S)-5-[(1S)-1-Hydroxyethyl]-3-(hydroxy{(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(1E,3E)-1,3-pentadien-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}methylene)-2,4-pyrrolidinedione [ACD/IUPAC Name]
(3E,5S)-5-[(1S)-1-Hydroxyethyl]-3-(hydroxy{(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-[(1E,3E)-1,3-pentadien-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}methylen)-2,4-pyrrolidindion [German] [ACD/IUPAC Name]
2,4-Pyrrolidinedione, 5-[(1S)-1-hydroxyethyl]-3-[hydroxy[(1S,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-1,3,6-trimethyl-2-[(1E,3E)-1,3-pentadien-1-yl]-1-naphthalenyl]methylene]-, (3E,5S)- [ACD/Index Name]
Coniosetin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL493793/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 119.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 88.87
ACD/KOC (pH 5.5): 374.41
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 7.18
Polar Surface Area: 87 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 360.4±3.0 cm3

Click to predict properties on the Chemicalize site


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