ChemSpider 2D Image | 1-Acetyl-N-[(2S)-1-hydroxy-4-methyl-2-pentanyl]-9-isobutyl-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide | C27H45N3O3

1-Acetyl-N-[(2S)-1-hydroxy-4-methyl-2-pentanyl]-9-isobutyl-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide

  • Molecular FormulaC27H45N3O3
  • Average mass459.664 Da
  • Monoisotopic mass459.346100 Da
  • ChemSpider ID77211578

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,9-Benzodiazacyclododecine-12-carboxamide, 1-acetyl-1,2,3,4,5,6,7,8,9,10-decahydro-N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-9-(2-methylpropyl)- [ACD/Index Name]
1-Acetyl-N-[(2S)-1-hydroxy-4-methyl-2-pentanyl]-9-isobutyl-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecin-12-carboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-[(2S)-1-hydroxy-4-methyl-2-pentanyl]-9-isobutyl-1,2,3,4,5,6,7,8,9,10-decahydro-1,9-benzodiazacyclododecine-12-carboxamide [ACD/IUPAC Name]
1-Acétyl-N-[(2S)-1-hydroxy-4-méthyl-2-pentanyl]-9-isobutyl-1,2,3,4,5,6,7,8,9,10-décahydro-1,9-benzodiazacyclododécine-12-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 645.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.2±31.5 °C
Index of Refraction: 1.513
Molar Refractivity: 134.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.09
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 33.57
ACD/KOC (pH 7.4): 195.00
Polar Surface Area: 73 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 448.2±3.0 cm3

Click to predict properties on the Chemicalize site


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