ChemSpider 2D Image | Methyl 5-{(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}pentanoate | C33H47N5O7

Methyl 5-{(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}pentanoate

  • Molecular FormulaC33H47N5O7
  • Average mass625.756 Da
  • Monoisotopic mass625.347534 Da
  • ChemSpider ID26639435

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5-{(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}pentanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{(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}pentanoate [ACD/IUPAC Name]
Methyl-5-{(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}pentanoat [German] [ACD/IUPAC Name]
Pyrido[1,2-a][1,4,7,10]tetraazacyclotridecine-3-pentanoic acid, hexadecahydro-6-[(1-methoxy-1H-indol-3-yl)methyl]-9-[(1S)-1-methylpropyl]-1,4,7,10-tetraoxo-, methyl ester, (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: 1.616
Molar Refractivity: 167.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 52.26
ACD/KOC (pH 5.5): 574.09
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.75
ACD/KOC (pH 7.4): 634.41
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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