ChemSpider 2D Image | (7S,12S)-7-Benzyl-12-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-7,8,10,11,12,13,22,23-octahydro-6H,20H-dibenzo[k,s][1,13,4,9,17]dioxatriazacycloicosine-9,14,24(21H)-trione | C38H47N5O7

(7S,12S)-7-Benzyl-12-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-7,8,10,11,12,13,22,23-octahydro-6H,20H-dibenzo[k,s][1,13,4,9,17]dioxatriazacycloicosine-9,14,24(21H)-trione

  • Molecular FormulaC38H47N5O7
  • Average mass685.809 Da
  • Monoisotopic mass685.347534 Da
  • ChemSpider ID80822492

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7S,12S)-7-Benzyl-12-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-7,8,10,11,12,13,22,23-octahydro-6H,20H-dibenzo[k,s][1,13,4,9,17]dioxatriazacycloicosin-9,14,24(21H)-trion [German] [ACD/IUPAC Name]
(7S,12S)-7-Benzyl-12-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-7,8,10,11,12,13,22,23-octahydro-6H,20H-dibenzo[k,s][1,13,4,9,17]dioxatriazacycloicosine-9,14,24(21H)-trione [ACD/IUPAC Name]
(7S,12S)-7-Benzyl-12-{[4-(2-méthoxyéthyl)-1-pipérazinyl]carbonyl}-7,8,10,11,12,13,22,23-octahydro-6H,20H-dibenzo[k,s][1,13,4,9,17]dioxatriazacycloicosine-9,14,24(21H)-trione [French] [ACD/IUPAC Name]
6H,20H-Dibenzo[k,s][1,13,4,9,17]dioxatriazacycloeicosine-9,14,24(21H)-trione, 7,8,10,11,12,13,22,23-octahydro-12-[[4-(2-methoxyethyl)-1-piperazinyl]carbonyl]-7-(phenylmethyl)-, (7S,12S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 981.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.2±3.0 kJ/mol
Flash Point: 547.3±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 186.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 13.14
ACD/KOC (pH 5.5): 170.80
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.41
ACD/KOC (pH 7.4): 408.32
Polar Surface Area: 139 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 588.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement