ChemSpider 2D Image | (6aR,9aS,17aS)-16-(Cyclopropylcarbonyl)-8-(tetrahydro-2H-pyran-4-yl)-6,6a,7,8,9,9a,14,15,16,17,17a,18-dodecahydro-5H-pyrazino[2,1-c]pyrido[3,2-l]pyrrolo[3,4-h][1,7,4,10]dioxadiazacyclotridecine-5,12(1 1H)-dione | C26H35N5O6

(6aR,9aS,17aS)-16-(Cyclopropylcarbonyl)-8-(tetrahydro-2H-pyran-4-yl)-6,6a,7,8,9,9a,14,15,16,17,17a,18-dodecahydro-5H-pyrazino[2,1-c]pyrido[3,2-l]pyrrolo[3,4-h][1,7,4,10]dioxadiazacyclotridecine-5,12(1 1H)-dione

  • Molecular FormulaC26H35N5O6
  • Average mass513.586 Da
  • Monoisotopic mass513.258728 Da
  • ChemSpider ID84488468

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aR,9aS,17aS)-16-(Cyclopropylcarbonyl)-8-(tetrahydro-2H-pyran-4-yl)-6,6a,7,8,9,9a,14,15,16,17,17a,18-dodecahydro-5H-pyrazino[2,1-c]pyrido[3,2-l]pyrrolo[3,4-h][1,7,4,10]dioxadiazacyclotridecin-5,12(11 H)-dion [German] [ACD/IUPAC Name]
(6aR,9aS,17aS)-16-(Cyclopropylcarbonyl)-8-(tetrahydro-2H-pyran-4-yl)-6,6a,7,8,9,9a,14,15,16,17,17a,18-dodecahydro-5H-pyrazino[2,1-c]pyrido[3,2-l]pyrrolo[3,4-h][1,7,4,10]dioxadiazacyclotridecine-5,12(1 1H)-dione [ACD/IUPAC Name]
(6aR,9aS,17aS)-16-(Cyclopropylcarbonyl)-8-(tétrahydro-2H-pyran-4-yl)-6,6a,7,8,9,9a,14,15,16,17,17a,18-dodécahydro-5H-pyrazino[2,1-c]pyrido[3,2-l]pyrrolo[3,4-h][1,7,4,10]dioxadiazacyclotridécine-5,12(1 1H)-dione [French] [ACD/IUPAC Name]
5H-Pyrazino[2,1-c]pyrido[3,2-l]pyrrolo[3,4-h][1,7,4,10]dioxadiazacyclotridecine-5,12(11H)-dione, 16-(cyclopropylcarbonyl)-6,6a,7,8,9,9a,14,15,16,17,17a,18-dodecahydro-8-(tetrahydro-2H-pyran-4-yl)-, (6 aR,9aS,17aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 823.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 452.1±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -2.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 69.4±5.0 dyne/cm
Molar Volume: 369.0±5.0 cm3

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