ChemSpider 2D Image | (4R,7S,10S,13S,15E,17R,19S)-7-(3-Bromo-4-hydroxybenzyl)-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone | C34H44BrN3O7

(4R,7S,10S,13S,15E,17R,19S)-7-(3-Bromo-4-hydroxybenzyl)-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

  • Molecular FormulaC34H44BrN3O7
  • Average mass686.633 Da
  • Monoisotopic mass685.236267 Da
  • ChemSpider ID28500029

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R,7S,10S,13S,15E,17R,19S)-7-(3-Brom-4-hydroxybenzyl)-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-en-2,6,9,12-tetron [German] [ACD/IUPAC Name]
(4R,7S,10S,13S,15E,17R,19S)-7-(3-Bromo-4-hydroxybenzyl)-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone [ACD/IUPAC Name]
(4R,7S,10S,13S,15E,17R,19S)-7-(3-Bromo-4-hydroxybenzyl)-4-(4-hydroxyphényl)-8,10,13,15,17,19-hexaméthyl-1-oxa-5,8,11-triazacyclononadéc-15-ène-2,6,9,12-tétrone [French] [ACD/IUPAC Name]
1-Oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone, 7-[(3-bromo-4-hydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-, (4R,7S,10S,13S,15E,17R,19S)- [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: 917.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.9±3.0 kJ/mol
Flash Point: 508.4±34.3 °C
Index of Refraction: 1.531
Molar Refractivity: 174.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 441.14
ACD/KOC (pH 5.5): 2719.11
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 398.85
ACD/KOC (pH 7.4): 2458.44
Polar Surface Area: 145 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 564.0±3.0 cm3

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