ChemSpider 2D Image | (6S,9R,12R,17R,22S)-11-Benzoyl-19-(2-hydroxybenzyl)-2,8,11,14,19,25-hexaazapentacyclo[23.2.2.1~9,12~.0~2,6~.0~17,22~]triacontane-7,13,24-trione | C38H50N6O5

(6S,9R,12R,17R,22S)-11-Benzoyl-19-(2-hydroxybenzyl)-2,8,11,14,19,25-hexaazapentacyclo[23.2.2.19,12.02,6.017,22]triacontane-7,13,24-trione

  • Molecular FormulaC38H50N6O5
  • Average mass670.841 Da
  • Monoisotopic mass670.384277 Da
  • ChemSpider ID84488253

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6S,9R,12R,17R,22S)-11-Benzoyl-19-(2-hydroxybenzyl)-2,8,11,14,19,25-hexaazapentacyclo[23.2.2.19,12.02,6.017,22]triacontan-7,13,24-trion [German] [ACD/IUPAC Name]
(6S,9R,12R,17R,22S)-11-Benzoyl-19-(2-hydroxybenzyl)-2,8,11,14,19,25-hexaazapentacyclo[23.2.2.19,12.02,6.017,22]triacontane-7,13,24-trione [ACD/IUPAC Name]
(6S,9R,12R,17R,22S)-11-Benzoyl-19-(2-hydroxybenzyl)-2,8,11,14,19,25-hexaazapentacyclo[23.2.2.19,12.02,6.017,22]triacontane-7,13,24-trione [French] [ACD/IUPAC Name]
19H-19,22-Ethano-9,12-methanopyrido[4,3-q]pyrrolo[2,1-i][1,4,7,10,14]pentaazacycloeicosine-8,14,23(9H)-trione, 10-benzoyleicosahydro-3-[(2-hydroxyphenyl)methyl]-, (4aR,9R,12R,14aS,24aS)- [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: 928.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.7±3.0 kJ/mol
Flash Point: 515.5±34.3 °C
Index of Refraction: 1.660
Molar Refractivity: 186.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -3.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 126 Å2
Polarizability: 73.9±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 504.8±5.0 cm3

Click to predict properties on the Chemicalize site


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