ChemSpider 2D Image | 1-{(3E,5E)-6-[(4E)-6-Acetoxy-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-2-methyl-3,5-heptadien-1-yl}-1,2-anhydro-5,6-dideoxy-3-C-methylhexitol | C30H48O9

1-{(3E,5E)-6-[(4E)-6-Acetoxy-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-2-methyl-3,5-heptadien-1-yl}-1,2-anhydro-5,6-dideoxy-3-C-methylhexitol

  • Molecular FormulaC30H48O9
  • Average mass552.697 Da
  • Monoisotopic mass552.329834 Da
  • ChemSpider ID9932046

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{(3E,5E)-6-[(4E)-6-Acetoxy-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-2-methyl-3,5-heptadien-1-yl}-1,2-anhydro-5,6-dideoxy-3-C-methylhexitol [ACD/IUPAC Name]
1-{(3E,5E)-6-[(4E)-6-Acetoxy-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-2-methyl-3,5-heptadien-1-yl}-1,2-anhydro-5,6-didesoxy-3-C-methylhexitol [German] [ACD/IUPAC Name]
1-{(3E,5E)-6-[(4E)-6-Acétoxy-7,10-dihydroxy-3,7-diméthyl-12-oxooxacyclododéc-4-én-2-yl]-2-méthyl-3,5-heptadién-1-yl}-1,2-anhydro-5,6-didésoxy-3-C-méthylhexitol [French] [ACD/IUPAC Name]
Hexitol, 1-C-[(3E,5E)-6-[(4E)-6-(acetyloxy)-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-2-methyl-3,5-heptadien-1-yl]-1,2-anhydro-5,6-dideoxy-3-C-methyl- [ACD/Index Name]
Pladienolide E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 712.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.1±6.0 kJ/mol
Flash Point: 223.1±26.4 °C
Index of Refraction: 1.545
Molar Refractivity: 147.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.77
ACD/KOC (pH 5.5): 1225.26
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.77
ACD/KOC (pH 7.4): 1225.26
Polar Surface Area: 146 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 467.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement