ChemSpider 2D Image | pseudodestruxin A | C37H57N5O7

pseudodestruxin A

  • Molecular FormulaC37H57N5O7
  • Average mass683.878 Da
  • Monoisotopic mass683.425781 Da
  • ChemSpider ID8253852

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,6S,9S,16S,21aS)-3-Benzyl-6-[(2S)-2-butanyl]-9,16-diisobutyl-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-6-[(2S)-2-butanyl]-9,16-diisobutyl-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-6-[(2S)-2-butanyl]-9,16-diisobutyl-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 A
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-[(1S)-1-methylpropyl]-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: 936.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.3±3.0 kJ/mol
Flash Point: 519.9±34.3 °C
Index of Refraction: 1.558
Molar Refractivity: 187.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.61
ACD/KOC (pH 5.5): 303.54
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.61
ACD/KOC (pH 7.4): 303.54
Polar Surface Area: 145 Å2
Polarizability: 74.3±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 581.0±5.0 cm3

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