ChemSpider 2D Image | (3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[3-(3-methoxyphenyl)propyl]-3-methyl-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-carboxamid e | C38H47N5O7

(3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[3-(3-methoxyphenyl)propyl]-3-methyl-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-carboxamid e

  • Molecular FormulaC38H47N5O7
  • Average mass685.809 Da
  • Monoisotopic mass685.347534 Da
  • ChemSpider ID80823059

  • 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-[3-(3-methoxyphenyl)propyl]-3-methyl-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-carboxamid [German] [ACD/IUPAC Name]
(3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[3-(3-methoxyphenyl)propyl]-3-methyl-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-carboxamid e [ACD/IUPAC Name]
(3S,6R,9S,13S)-9-Benzyl-6-isopropyl-N-[3-(3-méthoxyphényl)propyl]-3-méthyl-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-carboxamid e [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-[3-(3-methoxyphenyl)propyl]-3-methyl-6-(1-methylethyl)-5,8,11,15-tetraoxo-9-(phenylmethyl )-, (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: 1050.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.1±3.0 kJ/mol
Flash Point: 589.1±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 187.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.42
ACD/KOC (pH 5.5): 708.56
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.42
ACD/KOC (pH 7.4): 708.56
Polar Surface Area: 164 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 600.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement