ChemSpider 2D Image | (6R,10S)-6-Isobutyl-4-methyl-5,8,12-trioxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide | C28H40N6O5

(6R,10S)-6-Isobutyl-4-methyl-5,8,12-trioxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide

  • Molecular FormulaC28H40N6O5
  • Average mass540.654 Da
  • Monoisotopic mass540.306030 Da
  • ChemSpider ID80820535

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,10S)-6-Isobutyl-4-methyl-5,8,12-trioxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecin-10-carboxamid [German] [ACD/IUPAC Name]
(6R,10S)-6-Isobutyl-4-methyl-5,8,12-trioxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide [ACD/IUPAC Name]
(6R,10S)-6-Isobutyl-4-méthyl-5,8,12-trioxo-N-[2-(1,3,5-triméthyl-1H-pyrazol-4-yl)éthyl]-3,4,5,6,7,8,9,10,11,12-décahydro-2H-1,4,7,11-benzoxatriazacyclotétradécine-10-carboxamide [French] [ACD/IUPAC Name]
2H-1,4,7,11-Benzoxatriazacyclotetradecine-10-carboxamide, 3,4,5,6,7,8,9,10,11,12-decahydro-4-methyl-6-(2-methylpropyl)-5,8,12-trioxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-, (6R,10S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 892.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.8±3.0 kJ/mol
Flash Point: 493.8±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 147.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.38
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 47.70
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 48.10
Polar Surface Area: 135 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 427.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement