ChemSpider 2D Image | (7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone | C38H52N6O7

(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

  • Molecular FormulaC38H52N6O7
  • Average mass704.856 Da
  • Monoisotopic mass704.389771 Da
  • ChemSpider ID71343208

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-trien-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-methoxybenzyl)-10-methyl-17-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone [ACD/IUPAC Name]
(7S,10R)-4-[(2S)-2-Butanyl]-7-(4-méthoxybenzyl)-10-méthyl-17-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-3,6,9,12,17-pentaazabicyclo[17.2.2]tricosa-1(21),19,22-triène-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
3,6,9,12,17-Pentaazabicyclo[17.2.2]tricosa-19,21,22-triene-2,5,8,11-tetrone, 7-[(4-methoxyphenyl)methyl]-10-methyl-4-[(1S)-1-methylpropyl]-17-[1-oxo-3-(2-oxo-1-pyrrolidinyl)propyl]-, (7S,10R)- [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: 1058.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.4±3.0 kJ/mol
Flash Point: 594.2±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 190.5±0.3 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.94
ACD/KOC (pH 5.5): 139.21
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.94
ACD/KOC (pH 7.4): 139.20
Polar Surface Area: 166 Å2
Polarizability: 75.5±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 619.0±3.0 cm3

Click to predict properties on the Chemicalize site


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