ChemSpider 2D Image | Methyl 6-{(3S,6S,9S,15aR)-9-[(2S)-2-butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxotetradecahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl}hexanoate | C33H47N5O7

Methyl 6-{(3S,6S,9S,15aR)-9-[(2S)-2-butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxotetradecahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl}hexanoate

  • Molecular FormulaC33H47N5O7
  • Average mass625.756 Da
  • Monoisotopic mass625.347534 Da
  • ChemSpider ID30845321

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-3-hexanoic acid, tetradecahydro-6-[(1-methoxy-1H-indol-3-yl)methyl]-9-[(1S)-1-methylpropyl]-1,4,7,10-tetraoxo-, methyl ester, (3S,6S,9S,15aR)- [ACD/Index Name]
6-{(3S,6S,9S,15aR)-9-[(2S)-2-Butanyl]-6-[(1-méthoxy-1H-indol-3-yl)méthyl]-1,4,7,10-tétraoxotétradécahydro-2H-pyrido[1,2-a][1,4,7,10]tétraazacyclododécin-3-yl}hexanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-{(3S,6S,9S,15aR)-9-[(2S)-2-butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxotetradecahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl}hexanoate [ACD/IUPAC Name]
Methyl-6-{(3S,6S,9S,15aR)-9-[(2S)-2-butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxotetradecahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-3-yl}hexanoat [German] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 167.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.39
ACD/KOC (pH 5.5): 567.43
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.39
ACD/KOC (pH 7.4): 567.43
Polar Surface Area: 148 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 480.2±7.0 cm3

Click to predict properties on the Chemicalize site


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