ChemSpider 2D Image | (6S,11S)-4-Butyl-6-isobutyl-5,8,13-trioxo-N-[2-(tetrahydro-2-furanylmethoxy)ethyl]-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide | C31H48N4O7

(6S,11S)-4-Butyl-6-isobutyl-5,8,13-trioxo-N-[2-(tetrahydro-2-furanylmethoxy)ethyl]-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide

  • Molecular FormulaC31H48N4O7
  • Average mass588.735 Da
  • Monoisotopic mass588.352295 Da
  • ChemSpider ID80828106

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6S,11S)-4-Butyl-6-isobutyl-5,8,13-trioxo-N-[2-(tetrahydro-2-furanylmethoxy)ethyl]-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecin-11-carboxamid [German] [ACD/IUPAC Name]
(6S,11S)-4-Butyl-6-isobutyl-5,8,13-trioxo-N-[2-(tetrahydro-2-furanylmethoxy)ethyl]-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide [ACD/IUPAC Name]
(6S,11S)-4-Butyl-6-isobutyl-5,8,13-trioxo-N-[2-(tétrahydro-2-furanylméthoxy)éthyl]-2,3,4,5,6,7,8,9,10,11,12,13-dodécahydro-1,4,7,12-benzoxatriazacyclopentadécine-11-carboxamide [French] [ACD/IUPAC Name]
1,4,7,12-Benzoxatriazacyclopentadecine-11-carboxamide, 4-butyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-6-(2-methylpropyl)-5,8,13-trioxo-N-[2-[(tetrahydro-2-furanyl)methoxy]ethyl]-, (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: 888.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.2±3.0 kJ/mol
Flash Point: 491.2±34.3 °C
Index of Refraction: 1.499
Molar Refractivity: 157.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.55
ACD/KOC (pH 5.5): 133.65
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.55
ACD/KOC (pH 7.4): 133.65
Polar Surface Area: 135 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 536.3±3.0 cm3

Click to predict properties on the Chemicalize site


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