ChemSpider 2D Image | [(1R,2S,10R,12R,13S)-12-Cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl propionate | C29H31N3O8

[(1R,2S,10R,12R,13S)-12-Cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl propionate

  • Molecular FormulaC29H31N3O8
  • Average mass549.572 Da
  • Monoisotopic mass549.211121 Da
  • ChemSpider ID17263049
  • defined stereocentres - 3 of 5 defined stereocentres


More details:






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

[(1R,2S,10R,12R,13S)-12-Cyan-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methylpropionat [German] [ACD/IUPAC Name]
[(1R,2S,10R,12R,13S)-12-Cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl propionate [ACD/IUPAC Name]
6,15-Imino-4H-isoquino[3,2-b][3]benzazocine-7-carbonitrile, 1,5,6,7,9,10,13,14,14a,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-9-[(1-oxopropoxy)methyl]-, (6S,7R,9R,14aS,15R)- [ACD/Index Name]
Propionate de [(1R,2S,10R,12R,13S)-12-cyano-7,18-diméthoxy-6,17,21-triméthyl-5,8,16,19-tétraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]hénicosa-4(9),6,15(20),17-tétraén-10-yl]méthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 762.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 414.9±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 137.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 329.20
ACD/KOC (pH 5.5): 2205.98
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.21
ACD/KOC (pH 7.4): 2206.02
Polar Surface Area: 143 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 392.4±5.0 cm3

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