ChemSpider 2D Image | (3S,6S,9R,16R,21aS)-3-[(2S)-2-Butanyl]-16-isobutyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone | C30H51N5O7

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

  • Molecular FormulaC30H51N5O7
  • Average mass593.755 Da
  • Monoisotopic mass593.378845 Da
  • ChemSpider ID57489137

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,6S,9R,16R,21aS)-3-[(2S)-2-Butanyl]-16-isobutyl-6-isopropyl-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,9R,16R,21aS)-3-[(2S)-2-Butanyl]-16-isobutyl-6-isopropyl-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,9R,16R,21aS)-3-[(2S)-2-Butanyl]-16-isobutyl-6-isopropyl-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-6-(1-methylethyl)-3-[(1S)-1-methylpropyl]-16-(2-methylpropyl)-, (3S,6S,9R,16R,21aS) - [ACD/Index Name]
(3S,6S,9R,16R,21AS)-3-[(2S)-BUTAN-2-YL]-6-ISOPROPYL-5,8,9-TRIMETHYL-16-(2-METHYLPROPYL)-DODECAHYDROPYRROLO[1,2-D]1-OXA-4,7,10,13,16-PENTAAZACYCLONONADECANE-1,4,7,10,14,17-HEXONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 875.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 483.0±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.86
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 46.47
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 46.47
Polar Surface Area: 145 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 507.0±5.0 cm3

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