ChemSpider 2D Image | (10S,15S)-10-Isobutyl-N-(4-methoxybenzyl)-8-methyl-9,12,17-trioxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,8,11,16-benzoxatriazacyclononadecine-15-carboxamide | C33H46N4O6

(10S,15S)-10-Isobutyl-N-(4-methoxybenzyl)-8-methyl-9,12,17-trioxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,8,11,16-benzoxatriazacyclononadecine-15-carboxamide

  • Molecular FormulaC33H46N4O6
  • Average mass594.742 Da
  • Monoisotopic mass594.341736 Da
  • ChemSpider ID80831095

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(10S,15S)-10-Isobutyl-N-(4-methoxybenzyl)-8-methyl-9,12,17-trioxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,8,11,16-benzoxatriazacyclononadecin-15-carboxamid [German] [ACD/IUPAC Name]
(10S,15S)-10-Isobutyl-N-(4-methoxybenzyl)-8-methyl-9,12,17-trioxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,8,11,16-benzoxatriazacyclononadecine-15-carboxamide [ACD/IUPAC Name]
(10S,15S)-10-Isobutyl-N-(4-méthoxybenzyl)-8-méthyl-9,12,17-trioxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadécahydro-1,8,11,16-benzoxatriazacyclononadécine-15-carboxamide [French] [ACD/IUPAC Name]
1,8,11,16-Benzoxatriazacyclononadecine-15-carboxamide, 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-N-[(4-methoxyphenyl)methyl]-8-methyl-10-(2-methylpropyl)-9,12,17-trioxo-, (10S,15S)- [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: 903.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±3.0 kJ/mol
Flash Point: 500.4±34.3 °C
Index of Refraction: 1.512
Molar Refractivity: 164.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.26
ACD/KOC (pH 5.5): 1047.25
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.26
ACD/KOC (pH 7.4): 1047.25
Polar Surface Area: 126 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 546.2±3.0 cm3

Click to predict properties on the Chemicalize site


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