ChemSpider 2D Image | (11aS,11a'S)-8,8'-[1,5-Pentanediylbis(oxy)]bis(7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one) | C31H36N4O6

(11aS,11a'S)-8,8'-[1,5-Pentanediylbis(oxy)]bis(7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one)

  • Molecular FormulaC31H36N4O6
  • Average mass560.641 Da
  • Monoisotopic mass560.263489 Da
  • ChemSpider ID8206276

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(11aS,11a'S)-8,8'-[1,5-Pentandiylbis(oxy)]bis(7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-on) [German] [ACD/IUPAC Name]
(11aS,11a'S)-8,8'-[1,5-Pentanediylbis(oxy)]bis(7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one) [ACD/IUPAC Name]
(11aS,11a'S)-8,8'-[1,5-Pentanediylbis(oxy)]bis(7-méthoxy-1,2,3,11a-tétrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazépin-5-one) [French] [ACD/IUPAC Name]
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one, 8,8'-[1,5-pentanediylbis(oxy)]bis[1,2,3,11a-tetrahydro-7-methoxy-, (11aS,11'aS)- [ACD/Index Name]
(11aS,11a'S)-8,8'-[pentane-1,5-diylbis(oxy)]bis(7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one)
145325-57-1 [RN]
5H-Pyrrolo[2,1-c][1,4]benzodiazepin-5-one,8,8'-[1,5-pentanediylbis(oxy)]bis[1,2,3,11a-tetrahydro-7-methoxy-,(11aS,11'aS)-
7-methoxy-8-{5-[7-methoxy-5-oxo-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy]pentyloxy}-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 811.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 444.3±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 151.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 49.75
ACD/KOC (pH 5.5): 569.31
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.09
ACD/KOC (pH 7.4): 573.16
Polar Surface Area: 102 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 409.4±7.0 cm3

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