ChemSpider 2D Image | 1-[(11R,12R,13R)-12,13-Dihydroxy-6-(1H-indol-4-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradecan-9-yl]ethanone | C27H43N3O5

1-[(11R,12R,13R)-12,13-Dihydroxy-6-(1H-indol-4-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradecan-9-yl]ethanone

  • Molecular FormulaC27H43N3O5
  • Average mass489.647 Da
  • Monoisotopic mass489.320282 Da
  • ChemSpider ID80830396

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(11R,12R,13R)-12,13-Dihydroxy-6-(1H-indol-4-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradecan-9-yl]ethanon [German] [ACD/IUPAC Name]
1-[(11R,12R,13R)-12,13-Dihydroxy-6-(1H-indol-4-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradecan-9-yl]ethanone [ACD/IUPAC Name]
1-[(11R,12R,13R)-12,13-Dihydroxy-6-(1H-indol-4-ylméthyl)-11-(3-méthylbutoxy)-1-oxa-6,9-diazacyclotétradécan-9-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(11R,12R,13R)-12,13-dihydroxy-6-(1H-indol-4-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-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: 682.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.6±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.63
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 19.77
ACD/KOC (pH 7.4): 185.52
Polar Surface Area: 98 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 412.9±5.0 cm3

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