ChemSpider 2D Image | 2-Amino-N,N'-bis{(6S,9R,10S,13R,18aS)-13-[(2R)-2-butanyl]-6-isopropyl-2,9-dimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl}-4,6-dimethyl-3-oxo-3 H-phenoxazine-1,9-dicarboxamide | C62H86N12O16

2-Amino-N,N'-bis{(6S,9R,10S,13R,18aS)-13-[(2R)-2-butanyl]-6-isopropyl-2,9-dimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl}-4,6-dimethyl-3-oxo-3 H-phenoxazine-1,9-dicarboxamide

  • Molecular FormulaC62H86N12O16
  • Average mass1255.417 Da
  • Monoisotopic mass1254.628418 Da
  • ChemSpider ID30844408

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

2-Amino-N,N'-bis{(6S,9R,10S,13R,18aS)-13-[(2R)-2-butanyl]-6-isopropyl-2,9-dimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl}-4,6-dimethyl-3-oxo-3 H-phenoxazin-1,9-dicarboxamid [German] [ACD/IUPAC Name]
2-Amino-N,N'-bis{(6S,9R,10S,13R,18aS)-13-[(2R)-2-butanyl]-6-isopropyl-2,9-dimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl}-4,6-dimethyl-3-oxo-3 H-phenoxazine-1,9-dicarboxamide [ACD/IUPAC Name]
2-Amino-N,N'-bis{(6S,9R,10S,13R,18aS)-13-[(2R)-2-butanyl]-6-isopropyl-2,9-diméthyl-1,4,7,11,14-pentaoxohexadécahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatétraazacyclohexadécin-10-yl}-4,6-diméthyl-3-oxo-3 H-phénoxazine-1,9-dicarboxamide [French] [ACD/IUPAC Name]
3H-Phenoxazine-1,9-dicarboxamide, 2-amino-N1,N9-bis[(6S,9R,10S,13R,18aS)-hexadecahydro-2,9-dimethyl-6-(1-methylethyl)-13-[(1R)-1-methylpropyl]-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]ox
 atetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo- [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: 1423.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 218.4±3.0 kJ/mol
Flash Point: 814.8±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 322.2±0.5 cm3
#H bond acceptors: 28
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -5.08
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 373 Å2
Polarizability: 127.7±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 870.2±7.0 cm3

Click to predict properties on the Chemicalize site


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