ChemSpider 2D Image | (1S,9R)-11-{[(3-Benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-5-nitro-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one | C35H35N3O8

(1S,9R)-11-{[(3-Benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

  • Molecular FormulaC35H35N3O8
  • Average mass625.668 Da
  • Monoisotopic mass625.242432 Da
  • ChemSpider ID64973296

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,9R)-11-{[(3-Benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]
(1S,9R)-11-{[(3-Benzyl-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]
(1S,9R)-11-{2-[(3-Benzyl-4,8,8-triméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétyl}-5-nitro-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]
1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-[2-[[9,10-dihydro-4,8,8-trimethyl-2-oxo-3-(phenylmethyl)-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl]oxy]acetyl]-1,2,3,4,5,6-hexahydro-9-nitro-, (1S,5R)- [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: 899.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.7±3.0 kJ/mol
Flash Point: 497.6±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 165.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1040.39
ACD/KOC (pH 5.5): 5027.00
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1040.39
ACD/KOC (pH 7.4): 5027.00
Polar Surface Area: 131 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 440.5±5.0 cm3

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