ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-3-[(3S,11E)-14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propanamide | C38H48N2O8

3-(1,3-Benzodioxol-5-yl)-3-[(3S,11E)-14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propanamide

  • Molecular FormulaC38H48N2O8
  • Average mass660.796 Da
  • Monoisotopic mass660.341064 Da
  • ChemSpider ID81422338

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

1H-2-Benzoxacyclotetradecin-15-propanamide, β-1,3-benzodioxol-5-yl-3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-N-[[(1S,9aR)-octahydro-2H-quinolizin-1-yl]methyl]-1,7-dioxo-, (3S,11E)- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-3-[(3S,11E)-14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]-N-[(1S,9aR)-octahydro-2H-chinolizin-1-ylmethyl]propanamid [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-3-[(3S,11E)-14,16-dihydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-15-yl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propanamide [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-3-[(3S,11E)-14,16-dihydroxy-3-méthyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotétradécin-15-yl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylméthyl]propanamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 926.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.3±3.0 kJ/mol
Flash Point: 513.8±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 179.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 18.82
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 23.43
ACD/KOC (pH 7.4): 63.50
Polar Surface Area: 135 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 505.6±5.0 cm3

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