ChemSpider 2D Image | 6-{(3S,6S,9S,16aR)-9-[(2S)-2-Butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxohexadecahydropyrido[1,2-a][1,4,7,10]tetraazacyclotridecin-3-yl}hexanoic acid | C33H47N5O7

6-{(3S,6S,9S,16aR)-9-[(2S)-2-Butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxohexadecahydropyrido[1,2-a][1,4,7,10]tetraazacyclotridecin-3-yl}hexanoic acid

  • Molecular FormulaC33H47N5O7
  • Average mass625.756 Da
  • Monoisotopic mass625.347534 Da
  • ChemSpider ID26639740

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

6-{(3S,6S,9S,16aR)-9-[(2S)-2-Butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxohexadecahydropyrido[1,2-a][1,4,7,10]tetraazacyclotridecin-3-yl}hexanoic acid [ACD/IUPAC Name]
6-{(3S,6S,9S,16aR)-9-[(2S)-2-Butanyl]-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxohexadecahydropyrido[1,2-a][1,4,7,10]tetraazacyclotridecin-3-yl}hexansäure [German] [ACD/IUPAC Name]
Acide 6-{(3S,6S,9S,16aR)-9-[(2S)-2-butanyl]-6-[(1-méthoxy-1H-indol-3-yl)méthyl]-1,4,7,10-tétraoxohexadécahydropyrido[1,2-a][1,4,7,10]tétraazacyclotridécin-3-yl}hexanoïque [French] [ACD/IUPAC Name]
Pyrido[1,2-a][1,4,7,10]tetraazacyclotridecine-3-hexanoic acid, hexadecahydro-6-[(1-methoxy-1H-indol-3-yl)methyl]-9-[(1S)-1-methylpropyl]-1,4,7,10-tetraoxo-, (3S,6S,9S,16aR)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 167.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 6.51
ACD/KOC (pH 5.5): 75.88
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 159 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 471.9±7.0 cm3

Click to predict properties on the Chemicalize site


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