ChemSpider 2D Image | (5S,8S,11S)-11-(3-Chlorobenzyl)-5-(4-hydroxybenzyl)-8-(hydroxymethyl)-7-methyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione | C33H39ClN4O6

(5S,8S,11S)-11-(3-Chlorobenzyl)-5-(4-hydroxybenzyl)-8-(hydroxymethyl)-7-methyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione

  • Molecular FormulaC33H39ClN4O6
  • Average mass623.139 Da
  • Monoisotopic mass622.255798 Da
  • ChemSpider ID9687670

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5S,8S,11S)-11-(3-Chlorbenzyl)-5-(4-hydroxybenzyl)-8-(hydroxymethyl)-7-methyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecin-6,9,12(3H)-trion [German] [ACD/IUPAC Name]
(5S,8S,11S)-11-(3-Chlorobenzyl)-5-(4-hydroxybenzyl)-8-(hydroxymethyl)-7-methyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-1,4,7,10,13-benzoxatetraazacyclooctadecine-6,9,12(3H)-trione [ACD/IUPAC Name]
(5S,8S,11S)-11-(3-Chlorobenzyl)-5-(4-hydroxybenzyl)-8-(hydroxyméthyl)-7-méthyl-4,5,7,8,10,11,13,14,15,16-décahydro-2H-1,4,7,10,13-benzoxatétraazacyclooctadécine-6,9,12(3H)-trione [French] [ACD/IUPAC Name]
2H-1,4,7,10,13-Benzoxatetraazacyclooctadecine-6,9,12(3H)-trione, 11-[(3-chlorophenyl)methyl]-4,5,7,8,10,11,13,14,15,16-decahydro-8-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-7-methyl-, (5S,8S,11S)- [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: 925.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.1±3.0 kJ/mol
Flash Point: 513.7±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 167.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 2.60
ACD/KOC (pH 5.5): 27.91
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 47.95
ACD/KOC (pH 7.4): 515.74
Polar Surface Area: 140 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 514.4±3.0 cm3

Click to predict properties on the Chemicalize site


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