ChemSpider 2D Image | 1-[(12S,13S,14S)-13,14-Dihydroxy-12-methoxy-6-{4-[3-(2-methyl-1H-imidazol-1-yl)propoxy]benzyl}-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone | C29H46N4O6

1-[(12S,13S,14S)-13,14-Dihydroxy-12-methoxy-6-{4-[3-(2-methyl-1H-imidazol-1-yl)propoxy]benzyl}-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone

  • Molecular FormulaC29H46N4O6
  • Average mass546.699 Da
  • Monoisotopic mass546.341736 Da
  • ChemSpider ID80827956

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(12S,13S,14S)-13,14-Dihydroxy-12-methoxy-6-{4-[3-(2-methyl-1H-imidazol-1-yl)propoxy]benzyl}-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanon [German] [ACD/IUPAC Name]
1-[(12S,13S,14S)-13,14-Dihydroxy-12-methoxy-6-{4-[3-(2-methyl-1H-imidazol-1-yl)propoxy]benzyl}-1-oxa-6,10-diazacyclopentadecan-10-yl]ethanone [ACD/IUPAC Name]
1-[(12S,13S,14S)-13,14-Dihydroxy-12-méthoxy-6-{4-[3-(2-méthyl-1H-imidazol-1-yl)propoxy]benzyl}-1-oxa-6,10-diazacyclopentadécan-10-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-[[4-[3-(2-methyl-1H-imidazol-1-yl)propoxy]phenyl]methyl]-1-oxa-6,10-diazacyclopentadec-10-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 751.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 408.4±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 149.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.14
Polar Surface Area: 110 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 459.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement