ChemSpider 2D Image | (3S,6S,9S,14aR)-6,9-Dibenzyl-3-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone | C33H40N4O6

(3S,6S,9S,14aR)-6,9-Dibenzyl-3-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone

  • Molecular FormulaC33H40N4O6
  • Average mass588.694 Da
  • Monoisotopic mass588.294800 Da
  • ChemSpider ID350862

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,9S,14aR)-6,9-Dibenzyl-3-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,14aR)-6,9-Dibenzyl-3-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone [ACD/IUPAC Name]
(3S,6S,9S,14aR)-6,9-Dibenzyl-3-{6-[(2S)-2-oxiranyl]-6-oxohexyl}décahydropyrrolo[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10-tétrone [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone, decahydro-3-[6-[(2S)-oxiranyl]-6-oxohexyl]-6,9-bis(phenylmethyl)-, (3S,6S,9S,14aR)- [ACD/Index Name]
(3S,6S,9S,14AR)-6,9-DIBENZYL-3-{6-[(2S)-OXIRAN-2-YL]-6-OXOHEXYL}-DECAHYDROPYRROLO[1,2-A]1,4,7,10-TETRAAZACYCLODODECANE-1,4,7,10-TETRONE
133155-90-5 [RN]
Cyclo(αS,2S)-α-amino-η-oxooxiraneoctanoyl- L-phenylalanyl-L-phenylalanyl-D-prolyl]
RF-1023-B
Trapoxin
trapoxin B

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

NChemBio.2007.16-comp3 [DBID]
NCI60_036184 [DBID]
NSC700657 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 924.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.5±3.0 kJ/mol
Flash Point: 512.8±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.48
ACD/KOC (pH 5.5): 160.80
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.48
ACD/KOC (pH 7.4): 160.80
Polar Surface Area: 137 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 456.3±5.0 cm3

Click to predict properties on the Chemicalize site


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