ChemSpider 2D Image | (3S,6S,9S,15aR)-6-[(2-Bromo-1H-indol-3-yl)methyl]-9-[(2S)-2-butanyl]-3-(6-oxooctyl)octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C33H46BrN5O5

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

  • Molecular FormulaC33H46BrN5O5
  • Average mass672.653 Da
  • Monoisotopic mass671.268250 Da
  • ChemSpider ID26639854
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3S,6S,9S,15aR)-6-[(2-Brom-1H-indol-3-yl)methyl]-9-[(2S)-2-butanyl]-3-(6-oxooctyl)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)-6-[(2-Bromo-1H-indol-3-yl)methyl]-9-[(2S)-2-butanyl]-3-(6-oxooctyl)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)-6-[(2-Bromo-1H-indol-3-yl)méthyl]-9-[(2S)-2-butanyl]-3-(6-oxooctyl)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, 6-[(2-bromo-1H-indol-3-yl)methyl]octahydro-9-[(1S)-1-methylpropyl]-3-(6-oxooctyl)-, (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: 947.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.0±3.0 kJ/mol
Flash Point: 526.7±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 172.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.82
ACD/KOC (pH 5.5): 414.00
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.82
ACD/KOC (pH 7.4): 414.00
Polar Surface Area: 140 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 500.4±5.0 cm3

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