ChemSpider 2D Image | (3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[2-(4-methoxyphenyl)ethyl]-3,10-dimethyl-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine-13-carbox amide | C38H47N5O7

(3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[2-(4-methoxyphenyl)ethyl]-3,10-dimethyl-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine-13-carbox amide

  • Molecular FormulaC38H47N5O7
  • Average mass685.809 Da
  • Monoisotopic mass685.347534 Da
  • ChemSpider ID80823216

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[2-(4-methoxyphenyl)ethyl]-3,10-dimethyl-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecin-13-carboxa mid [German] [ACD/IUPAC Name]
(3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[2-(4-methoxyphenyl)ethyl]-3,10-dimethyl-5,8,11,15-tetraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1,4,7,10,14-benzoxatetraazacycloheptadecine-13-carbox amide [ACD/IUPAC Name]
(3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[2-(4-méthoxyphényl)éthyl]-3,10-diméthyl-5,8,11,15-tétraoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tétradécahydro-1,4,7,10,14-benzoxatétraazacycloheptadécine-13-carbox amide [French] [ACD/IUPAC Name]
1,4,7,10,14-Benzoxatetraazacycloheptadecine-13-carboxamide, 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-N-[2-(4-methoxyphenyl)ethyl]-3,10-dimethyl-6-(1-methylethyl)-5,8,11,15-tetraoxo-9-(phenylme thyl)-, (3S,6R,9S,13S)- [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: 1025.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 150.1±3.0 kJ/mol
Flash Point: 574.0±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 187.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.21
ACD/KOC (pH 5.5): 684.29
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.21
ACD/KOC (pH 7.4): 684.29
Polar Surface Area: 155 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 599.2±3.0 cm3

Click to predict properties on the Chemicalize site


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