ChemSpider 2D Image | (2S,5S,8S,10aR)-2,5-Dibenzyl-8-{2-[(2S)-2-oxiranyl]-2-oxoethyl}decahydropyrrolo[1,2-g][1,4,7]triazacyclododecine-1,4,7,10-tetrone | C30H33N3O6

(2S,5S,8S,10aR)-2,5-Dibenzyl-8-{2-[(2S)-2-oxiranyl]-2-oxoethyl}decahydropyrrolo[1,2-g][1,4,7]triazacyclododecine-1,4,7,10-tetrone

  • Molecular FormulaC30H33N3O6
  • Average mass531.599 Da
  • Monoisotopic mass531.236938 Da
  • ChemSpider ID2300787
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,5S,8S,10aR)-2,5-Dibenzyl-8-{2-[(2S)-2-oxiranyl]-2-oxoethyl}decahydropyrrolo[1,2-g][1,4,7]triazacyclododecin-1,4,7,10-tetron [German] [ACD/IUPAC Name]
(2S,5S,8S,10aR)-2,5-Dibenzyl-8-{2-[(2S)-2-oxiranyl]-2-oxoethyl}decahydropyrrolo[1,2-g][1,4,7]triazacyclododecine-1,4,7,10-tetrone [ACD/IUPAC Name]
(2S,5S,8S,10aR)-2,5-Dibenzyl-8-{2-[(2S)-2-oxiranyl]-2-oxoéthyl}décahydropyrrolo[1,2-g][1,4,7]triazacyclododécine-1,4,7,10-tétrone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-g][1,4,7]triazacyclododecine-1,4,7,10-tetrone, decahydro-8-[2-[(2S)-oxiranyl]-2-oxoethyl]-2,5-bis(phenylmethyl)-, (2S,5S,8S,10aR)- [ACD/Index Name]
133155-90-5 [RN]
C067071
cyclo((S)-phenylalanyl-phenylalanyl-(R)-prolyl-2-amino-8-oxo-9,10-epoxydecanoyl)
Cyclo((S)-η-oxo-L-α-aminooxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-2-piperidinecarbonyl)
Cyclo((αS,2S)-α-amino-η-oxooxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-prolyl) 4
trapoxin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 860.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 125.0±3.0 kJ/mol
Flash Point: 474.2±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 142.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.39
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.81
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.81
Polar Surface Area: 125 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 400.8±5.0 cm3

Click to predict properties on the Chemicalize site






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