ChemSpider 2D Image | (10S,15S)-10-Benzyl-8-methyl-15-[(4-methyl-1-piperazinyl)carbonyl]-3,4,5,6,7,8,10,11,13,14,15,16-dodecahydro-1,8,11,16-benzoxatriazacyclononadecine-9,12,17(2H)-trione | C33H45N5O5

(10S,15S)-10-Benzyl-8-methyl-15-[(4-methyl-1-piperazinyl)carbonyl]-3,4,5,6,7,8,10,11,13,14,15,16-dodecahydro-1,8,11,16-benzoxatriazacyclononadecine-9,12,17(2H)-trione

  • Molecular FormulaC33H45N5O5
  • Average mass591.741 Da
  • Monoisotopic mass591.342041 Da
  • ChemSpider ID80831072

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,15S)-10-Benzyl-8-methyl-15-[(4-methyl-1-piperazinyl)carbonyl]-3,4,5,6,7,8,10,11,13,14,15,16-dodecahydro-1,8,11,16-benzoxatriazacyclononadecin-9,12,17(2H)-trion [German] [ACD/IUPAC Name]
(10S,15S)-10-Benzyl-8-methyl-15-[(4-methyl-1-piperazinyl)carbonyl]-3,4,5,6,7,8,10,11,13,14,15,16-dodecahydro-1,8,11,16-benzoxatriazacyclononadecine-9,12,17(2H)-trione [ACD/IUPAC Name]
(10S,15S)-10-Benzyl-8-méthyl-15-[(4-méthyl-1-pipérazinyl)carbonyl]-3,4,5,6,7,8,10,11,13,14,15,16-dodécahydro-1,8,11,16-benzoxatriazacyclononadécine-9,12,17(2H)-trione [French] [ACD/IUPAC Name]
1,8,11,16-Benzoxatriazacyclononadecine-9,12,17(2H)-trione, 3,4,5,6,7,8,10,11,13,14,15,16-dodecahydro-8-methyl-15-[(4-methyl-1-piperazinyl)carbonyl]-10-(phenylmethyl)-, (10S,15S)- [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: 880.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.9±3.0 kJ/mol
Flash Point: 486.1±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 163.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 21.08
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 23.50
ACD/KOC (pH 7.4): 315.08
Polar Surface Area: 111 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 524.7±3.0 cm3

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