ChemSpider 2D Image | (3R,6S,11S)-3-Benzyl-6-isobutyl-11-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-4-methyl-3,4,6,7,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadecine-5,8,13(2H)-trione | C35H49N5O6

(3R,6S,11S)-3-Benzyl-6-isobutyl-11-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-4-methyl-3,4,6,7,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadecine-5,8,13(2H)-trione

  • Molecular FormulaC35H49N5O6
  • Average mass635.794 Da
  • Monoisotopic mass635.368286 Da
  • ChemSpider ID80822283

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,6S,11S)-3-Benzyl-6-isobutyl-11-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-4-methyl-3,4,6,7,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadecin-5,8,13(2H)-trion [German] [ACD/IUPAC Name]
(3R,6S,11S)-3-Benzyl-6-isobutyl-11-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-4-methyl-3,4,6,7,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadecine-5,8,13(2H)-trione [ACD/IUPAC Name]
(3R,6S,11S)-3-Benzyl-6-isobutyl-11-{[4-(2-méthoxyéthyl)-1-pipérazinyl]carbonyl}-4-méthyl-3,4,6,7,9,10,11,12-octahydro-1,4,7,12-benzoxatriazacyclopentadécine-5,8,13(2H)-trione [French] [ACD/IUPAC Name]
1,4,7,12-Benzoxatriazacyclopentadecine-5,8,13(2H)-trione, 3,4,6,7,9,10,11,12-octahydro-11-[[4-(2-methoxyethyl)-1-piperazinyl]carbonyl]-4-methyl-6-(2-methylpropyl)-3-(phenylmethyl)-, (3R,6S,11S)- [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: 881.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 128.1±3.0 kJ/mol
Flash Point: 486.7±34.3 °C
Index of Refraction: 1.530
Molar Refractivity: 174.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 11.36
ACD/KOC (pH 5.5): 153.78
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.23
ACD/KOC (pH 7.4): 368.64
Polar Surface Area: 121 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 565.1±3.0 cm3

Click to predict properties on the Chemicalize site


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