ChemSpider 2D Image | (3S,6S,9S,15aR)-6,9-Dibenzyl-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone | C34H42N4O6

(3S,6S,9S,15aR)-6,9-Dibenzyl-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

  • Molecular FormulaC34H42N4O6
  • Average mass602.721 Da
  • Monoisotopic mass602.310425 Da
  • ChemSpider ID23112214

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3S,6S,9S,15aR)-6,9-Dibenzyl-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecin-1,4,7,10(3H,12H)-tetron [German] [ACD/IUPAC Name]
(3S,6S,9S,15aR)-6,9-Dibenzyl-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone [ACD/IUPAC Name]
(3S,6S,9S,15aR)-6,9-Dibenzyl-3-[6-(2-oxiranyl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tétraazacyclododécine-1,4,7,10(3H,12H)-tétrone [French] [ACD/IUPAC Name]
2H-Pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone, octahydro-3-(6-oxiranyl-6-oxohexyl)-6,9-bis(phenylmethyl)-, (3S,6S,9S,15aR)- [ACD/Index Name]
(3S,6S,9S,15aR)-6,9-dibenzyl-3-[6-(oxiran-2-yl)-6-oxohexyl]octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone
6,9-Dibenzyl-12-(6-oxiranyl-6-oxo-hexyl)-decahydro-4a,7,10,13-tetraaza-benzocyclododecene-5,8,11,14-tetraone
CHEMBL274445
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL274445/
trapoxin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 928.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.1±3.0 kJ/mol
Flash Point: 515.2±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 164.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.57
ACD/KOC (pH 5.5): 281.75
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.57
ACD/KOC (pH 7.4): 281.75
Polar Surface Area: 137 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 472.4±5.0 cm3

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