ChemSpider 2D Image | (3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-[(6E)-6-octen-1-yl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C34H49N5O5

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

  • Molecular FormulaC34H49N5O5
  • Average mass607.783 Da
  • Monoisotopic mass607.373352 Da
  • ChemSpider ID9214504

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 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]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-[(6E)-6-octen-1-yl]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]-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-[(6E)-6-octen-1-yl]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]-6-[(1-méthoxy-1H-indol-3-yl)méthyl]-3-[(6E)-6-octén-1-yl]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-6-[(1-methoxy-1H-indol-3-yl)methyl]-9-[(1S)-1-methylpropyl]-3-[(6E)-6-octen-1-yl]-, (3S,6S,9S,15aR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 170.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.43
ACD/KOC (pH 5.5): 1682.27
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.43
ACD/KOC (pH 7.4): 1682.26
Polar Surface Area: 122 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 492.6±7.0 cm3

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