ChemSpider 2D Image | 4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS)-6a-Isopropyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl]oxy}-4-oxobutanoic acid | C24H28O9

4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS)-6a-Isopropyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC24H28O9
  • Average mass460.474 Da
  • Monoisotopic mass460.173340 Da
  • ChemSpider ID95601026

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS)-6a-Isopropyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS)-6a-Isopropyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS)-6a-isopropyl-8b-méthyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodécahydrotrisoxiréno[6,7:8a,9:4b,5]phénanthro[1,2-c]furan-6-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS)-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydro-8b-methyl-6a-(1-methylethyl)-1-oxotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl] ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 691.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 110.4±6.0 kJ/mol
Flash Point: 240.7±25.0 °C
Index of Refraction: 1.627
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.45
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 307.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement