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

(3R,6S,10S)-6-[(2S)-2-Butanyl]-N-[2-(1H-imidazol-1-yl)ethyl]-3-isobutyl-5,8,12-trioxo-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 ID80820065

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,6S,10S)-6-[(2S)-2-Butanyl]-N-[2-(1H-imidazol-1-yl)ethyl]-3-isobutyl-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecin-10-carboxamid [German] [ACD/IUPAC Name]
(3R,6S,10S)-6-[(2S)-2-Butanyl]-N-[2-(1H-imidazol-1-yl)ethyl]-3-isobutyl-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide [ACD/IUPAC Name]
(3R,6S,10S)-6-[(2S)-2-Butanyl]-N-[2-(1H-imidazol-1-yl)éthyl]-3-isobutyl-5,8,12-trioxo-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-N-[2-(1H-imidazol-1-yl)ethyl]-6-[(1S)-1-methylpropyl]-3-(2-methylpropyl)-5,8,12-trioxo-, (3R,6S,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: 939.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.8±3.0 kJ/mol
Flash Point: 521.8±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 147.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.10
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 46.24
Polar Surface Area: 143 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 423.5±7.0 cm3

Click to predict properties on the Chemicalize site


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