ChemSpider 2D Image | (4aS,9R,15aR)-9-Hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-6-oxo-N-(3-pyridinyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecine-2(1H)-carboxamide | C31H44N4O5

(4aS,9R,15aR)-9-Hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-6-oxo-N-(3-pyridinyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecine-2(1H)-carboxamide

  • Molecular FormulaC31H44N4O5
  • Average mass552.705 Da
  • Monoisotopic mass552.331177 Da
  • ChemSpider ID68152043

  • 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-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-6-oxo-N-(3-pyridinyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecin-2(1H)-carboxamid [German] [ACD/IUPAC Name]
(4aS,9R,15aR)-9-Hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-6-oxo-N-(3-pyridinyl)tetradecahydropyrido[4,3-i][1,6]oxazacyclotridecine-2(1H)-carboxamide [ACD/IUPAC Name]
(4aS,9R,15aR)-9-Hydroxy-7-[2-(4-méthoxyphényl)éthyl]-10,10-diméthyl-6-oxo-N-(3-pyridinyl)tétradécahydropyrido[4,3-i][1,6]oxazacyclotridécine-2(1H)-carboxamide [French] [ACD/IUPAC Name]
Pyrido[4,3-i][1,6]oxaazacyclotridecine-2(1H)-carboxamide, tetradecahydro-9-hydroxy-7-[2-(4-methoxyphenyl)ethyl]-10,10-dimethyl-6-oxo-N-3-pyridinyl-, (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: 786.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.1±3.0 kJ/mol
Flash Point: 429.6±32.9 °C
Index of Refraction: 1.555
Molar Refractivity: 154.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 442.26
ACD/KOC (pH 5.5): 2288.70
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 808.54
ACD/KOC (pH 7.4): 4184.27
Polar Surface Area: 104 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 481.8±3.0 cm3

Click to predict properties on the Chemicalize site


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