ChemSpider 2D Image | (4aS,9R,15aR)-9-Hydroxy-2-(1H-imidazol-4-ylmethyl)-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyltetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one | C29H44N4O4

(4aS,9R,15aR)-9-Hydroxy-2-(1H-imidazol-4-ylmethyl)-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyltetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one

  • Molecular FormulaC29H44N4O4
  • Average mass512.684 Da
  • Monoisotopic mass512.336243 Da
  • ChemSpider ID68152045

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aS,9R,15aR)-9-Hydroxy-2-(1H-imidazol-4-ylmethyl)-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyltetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-on [German] [ACD/IUPAC Name]
(4aS,9R,15aR)-9-Hydroxy-2-(1H-imidazol-4-ylmethyl)-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyltetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-6(7H)-one [ACD/IUPAC Name]
(4aS,9R,15aR)-9-Hydroxy-2-(1H-imidazol-4-ylméthyl)-7-[2-(4-méthoxyphényl)éthyl]-10,10-diméthyltétradécahydropyrido[4,3-i][1,6]oxazacyclotridécin-6(7H)-one [French] [ACD/IUPAC Name]
Pyrido[4,3-i][1,6]oxaazacyclotridecin-6(7H)-one, tetradecahydro-9-hydroxy-2-(1H-imidazol-4-ylmethyl)-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-, (4aS,9R,15aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 730.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 395.8±32.9 °C
Index of Refraction: 1.541
Molar Refractivity: 144.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 22.81
ACD/KOC (pH 7.4): 147.27
Polar Surface Area: 91 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 459.8±3.0 cm3

Click to predict properties on the Chemicalize site


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