ChemSpider 2D Image | (5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-one | C36H39N3O7

(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-one

  • Molecular FormulaC36H39N3O7
  • Average mass625.711 Da
  • Monoisotopic mass625.278809 Da
  • ChemSpider ID4983459

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-on [German] [ACD/IUPAC Name]
(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-one [ACD/IUPAC Name]
(5R,6R)-5-Benzyl-6-hydroxy-2,4-bis(4-hydroxy-3-méthoxybenzyl)-1-(3-phénylpropanoyl)-1,2,4-triazépan-3-one [French] [ACD/IUPAC Name]
3H-1,2,4-Triazepin-3-one, hexahydro-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1-(1-oxo-3-phenylpropyl)-5-(phenylmethyl)-, (5R,6R)- [ACD/Index Name]
(5R,6R)-2,4-bis(4-hydroxy-3-methoxybenzyl)-5-benzyl-6-hydroxy-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-one

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

AIDS342607 [DBID]
AIDS-342607 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 812.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 445.0±37.1 °C
Index of Refraction: 1.646
Molar Refractivity: 173.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.32
ACD/KOC (pH 5.5): 2296.88
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.83
ACD/KOC (pH 7.4): 2280.49
Polar Surface Area: 123 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 479.1±3.0 cm3

Click to predict properties on the Chemicalize site


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