ChemSpider 2D Image | pseudodestruxin B | C36H55N5O7

pseudodestruxin B

  • Molecular FormulaC36H55N5O7
  • Average mass669.851 Da
  • Monoisotopic mass669.410156 Da
  • ChemSpider ID8162542

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,9S,16S,21aS)-3-Benzyl-9,16-diisobutyl-6-isopropyl-5,8-dimethyldodecahydropyrrolo[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-Benzyl-9,16-diisobutyl-6-isopropyl-5,8-dimethyldodecahydropyrrolo[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-Benzyl-9,16-diisobutyl-6-isopropyl-5,8-diméthyldodécahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadécine-1,4,7,10,14,17(11H,16H)-hexone [French] [ACD/IUPAC Name]
pseudodestruxin B
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, dodecahydro-5,8-dimethyl-6-(1-methylethyl)-9,16-bis(2-methylpropyl)-3-(phenylmethyl)-, (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: 931.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.6±3.0 kJ/mol
Flash Point: 517.1±34.3 °C
Index of Refraction: 1.560
Molar Refractivity: 182.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.50
ACD/KOC (pH 5.5): 199.94
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.50
ACD/KOC (pH 7.4): 199.94
Polar Surface Area: 145 Å2
Polarizability: 72.5±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 565.0±5.0 cm3

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