ChemSpider 2D Image | (3R,10S)-N-[3-(1-Azepanyl)propyl]-3-benzyl-6,6-dimethyl-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide | C33H45N5O5

(3R,10S)-N-[3-(1-Azepanyl)propyl]-3-benzyl-6,6-dimethyl-5,8,12-trioxo-3,4,5,6,7,8,9,10,11,12-decahydro-2H-1,4,7,11-benzoxatriazacyclotetradecine-10-carboxamide

  • Molecular FormulaC33H45N5O5
  • Average mass591.741 Da
  • Monoisotopic mass591.342041 Da
  • ChemSpider ID80821805
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,10S)-N-[3-(1-Azepanyl)propyl]-3-benzyl-6,6-dimethyl-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,10S)-N-[3-(1-Azepanyl)propyl]-3-benzyl-6,6-dimethyl-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,10S)-N-[3-(1-Azépanyl)propyl]-3-benzyl-6,6-diméthyl-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, N-[3-(hexahydro-1H-azepin-1-yl)propyl]-3,4,5,6,7,8,9,10,11,12-decahydro-6,6-dimethyl-5,8,12-trioxo-3-(phenylmethyl)-, (3R,10S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 927.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.9±3.0 kJ/mol
Flash Point: 514.4±34.3 °C
Index of Refraction: 1.531
Molar Refractivity: 163.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.27
Polar Surface Area: 129 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 527.9±3.0 cm3

Click to predict properties on the Chemicalize site






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