ChemSpider 2D Image | (1S,4R,7S,10S,13S,16S)-10-(4-Ethylbenzyl)-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2~18,21~.1~23,27~]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14, 30-hexone | C42H52N6O8

(1S,4R,7S,10S,13S,16S)-10-(4-Ethylbenzyl)-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14, 30-hexone

  • Molecular FormulaC42H52N6O8
  • Average mass768.898 Da
  • Monoisotopic mass768.384644 Da
  • ChemSpider ID8994274

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,4R,7S,10S,13S,16S)-10-(4-Ethylbenzyl)-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaen-2,5,8,11,14,3
 0-hexon [German] [ACD/IUPAC Name]
(1S,4R,7S,10S,13S,16S)-10-(4-Ethylbenzyl)-24-methoxy-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,
 30-hexone [ACD/IUPAC Name]
(1S,4R,7S,10S,13S,16S)-10-(4-Éthylbenzyl)-24-méthoxy-4,7,9,13,15,29-hexaméthyl-22-oxa-3,6,9,12,15,29-hexaazatétracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaène-2,5,8,11,14,
 30-hexone [French] [ACD/IUPAC Name]
22-Oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone, 10-[(4-ethylphenyl)methyl]-24-methoxy-4,7,9,13,15,29-hexamethyl-, (1 S,4R,7S,10S,13S,16S)- [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: 1066.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.7±3.0 kJ/mol
Flash Point: 599.0±34.3 °C
Index of Refraction: 1.534
Molar Refractivity: 208.6±0.3 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.69
ACD/KOC (pH 5.5): 260.83
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.69
ACD/KOC (pH 7.4): 260.83
Polar Surface Area: 167 Å2
Polarizability: 82.7±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 670.5±3.0 cm3

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