ChemSpider 2D Image | (7S,10R,14S)-7-Benzyl-10-isopropyl-N-[3-(3-methoxyphenyl)propyl]-6,9,12,16-tetraoxo-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,5,8,11,15-benzoxatetraazacyclooctadecine-14-carboxamide | C38H47N5O7

(7S,10R,14S)-7-Benzyl-10-isopropyl-N-[3-(3-methoxyphenyl)propyl]-6,9,12,16-tetraoxo-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,5,8,11,15-benzoxatetraazacyclooctadecine-14-carboxamide

  • Molecular FormulaC38H47N5O7
  • Average mass685.809 Da
  • Monoisotopic mass685.347534 Da
  • ChemSpider ID80823865

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(7S,10R,14S)-7-Benzyl-10-isopropyl-N-[3-(3-methoxyphenyl)propyl]-6,9,12,16-tetraoxo-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,5,8,11,15-benzoxatetraazacyclooctadecin-14-carboxamid [German] [ACD/IUPAC Name]
(7S,10R,14S)-7-Benzyl-10-isopropyl-N-[3-(3-methoxyphenyl)propyl]-6,9,12,16-tetraoxo-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-2H-1,5,8,11,15-benzoxatetraazacyclooctadecine-14-carboxamide [ACD/IUPAC Name]
(7S,10R,14S)-7-Benzyl-10-isopropyl-N-[3-(3-méthoxyphényl)propyl]-6,9,12,16-tétraoxo-3,4,5,6,7,8,9,10,11,12,13,14,15,16-tétradécahydro-2H-1,5,8,11,15-benzoxatétraazacyclooctadécine-14-carboxamide [French] [ACD/IUPAC Name]
2H-1,5,8,11,15-Benzoxatetraazacyclooctadecine-14-carboxamide, 3,4,5,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-N-[3-(3-methoxyphenyl)propyl]-10-(1-methylethyl)-6,9,12,16-tetraoxo-7-(phenylmethyl)-, ( 7S,10R,14S)- [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: 1058.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.3±3.0 kJ/mol
Flash Point: 593.8±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 187.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.84
ACD/KOC (pH 5.5): 587.09
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.84
ACD/KOC (pH 7.4): 587.09
Polar Surface Area: 164 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 598.5±3.0 cm3

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