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

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

  • Molecular FormulaC33H45N5O5
  • Average mass591.741 Da
  • Monoisotopic mass591.342041 Da
  • ChemSpider ID80831078

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,14S)-10-Benzyl-8,11-dimethyl-14-[(4-methyl-1-piperazinyl)carbonyl]-3,4,5,6,7,8,10,11,14,15-decahydro-2H-1,8,11,15-benzoxatriazacyclooctadecin-9,12,16(13H)-trion [German] [ACD/IUPAC Name]
(10S,14S)-10-Benzyl-8,11-dimethyl-14-[(4-methyl-1-piperazinyl)carbonyl]-3,4,5,6,7,8,10,11,14,15-decahydro-2H-1,8,11,15-benzoxatriazacyclooctadecine-9,12,16(13H)-trione [ACD/IUPAC Name]
(10S,14S)-10-Benzyl-8,11-diméthyl-14-[(4-méthyl-1-pipérazinyl)carbonyl]-3,4,5,6,7,8,10,11,14,15-décahydro-2H-1,8,11,15-benzoxatriazacyclooctadécine-9,12,16(13H)-trione [French] [ACD/IUPAC Name]
2H-1,8,11,15-Benzoxatriazacyclooctadecine-9,12,16(13H)-trione, 3,4,5,6,7,8,10,11,14,15-decahydro-8,11-dimethyl-14-[(4-methyl-1-piperazinyl)carbonyl]-10-(phenylmethyl)-, (10S,14S)- [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: 853.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.0±3.0 kJ/mol
Flash Point: 469.8±34.3 °C
Index of Refraction: 1.540
Molar Refractivity: 163.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 34.88
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 43.60
ACD/KOC (pH 7.4): 492.34
Polar Surface Area: 103 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 522.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement