ChemSpider 2D Image | (3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-(6-oxooctyl)-6-{[1-(1-pyrrolidinylmethyl)-1H-indol-3-yl]methyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C38H56N6O5

(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-(6-oxooctyl)-6-{[1-(1-pyrrolidinylmethyl)-1H-indol-3-yl]methyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

  • Molecular FormulaC38H56N6O5
  • Average mass676.888 Da
  • Monoisotopic mass676.431213 Da
  • ChemSpider ID26646121

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-(6-oxooctyl)-6-{[1-(1-pyrrolidinylmethyl)-1H-indol-3-yl]methyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10(3H,12H)-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-(6-oxooctyl)-6-{[1-(1-pyrrolidinylmethyl)-1H-indol-3-yl]methyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone [ACD/IUPAC Name]
(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-3-(6-oxooctyl)-6-{[1-(1-pyrrolidinylméthyl)-1H-indol-3-yl]méthyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10(3H,12H)-tétrone [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, octahydro-9-[(1S)-1-methylpropyl]-3-(6-oxooctyl)-6-[[1-(1-pyrrolidinylmethyl)-1H-indol-3-yl]methyl]-, (3S,6S,9S,15aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 943.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.5±3.0 kJ/mol
Flash Point: 524.6±34.3 °C
Index of Refraction: 1.634
Molar Refractivity: 189.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.77
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.04
Polar Surface Area: 133 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 530.5±7.0 cm3

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