ChemSpider 2D Image | (3S,6S,9S,16S,21aS)-3,6-Di[(2S)-2-butanyl]-16-isobutyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone | C31H53N5O7

(3S,6S,9S,16S,21aS)-3,6-Di[(2S)-2-butanyl]-16-isobutyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone

  • Molecular FormulaC31H53N5O7
  • Average mass607.782 Da
  • Monoisotopic mass607.394470 Da
  • ChemSpider ID30809154

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6S,9S,16S,21aS)-3,6-Di[(2S)-2-butanyl]-16-isobutyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-1,4,7,10,14,17(11H,16H)-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,16S,21aS)-3,6-Di[(2S)-2-butanyl]-16-isobutyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone [ACD/IUPAC Name]
(3S,6S,9S,16S,21aS)-3,6-Di[(2S)-2-butanyl]-16-isobutyl-5,8,9-triméthyldodécahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadécine-1,4,7,10,14,17(11H,16H)-hexone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, dodecahydro-5,8,9-trimethyl-3,6-bis[(1S)-1-methylpropyl]-16-(2-methylpropyl)-, (3S,6S,9S,16S,21aS)- [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: 879.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.9±3.0 kJ/mol
Flash Point: 485.8±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 162.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.32
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 57.33
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.33
Polar Surface Area: 145 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 523.0±5.0 cm3

Click to predict properties on the Chemicalize site


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