ChemSpider 2D Image | 2,7-Diamino-N~9~-[(6S,9R,10S,13R,18aS)-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-[(9R,10R,13R,18aR)-6,13-di isopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide | C62H87N13O16

2,7-Diamino-N9-[(6S,9R,10S,13R,18aS)-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N1-[(9R,10R,13R,18aR)-6,13-di isopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

  • Molecular FormulaC62H87N13O16
  • Average mass1270.432 Da
  • Monoisotopic mass1269.639404 Da
  • ChemSpider ID128925070

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

2,7-Diamino-N9-[(6S,9R,10S,13R,18aS)-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N1-[(9R,10R,13R,18aR)-6,13-di isopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazin-1,9-dicarboxamid [German] [ACD/IUPAC Name]
2,7-Diamino-N9-[(6S,9R,10S,13R,18aS)-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N1-[(9R,10R,13R,18aR)-6,13-di isopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide [ACD/IUPAC Name]
2,7-Diamino-N9-[(6S,9R,10S,13R,18aS)-6,13-diisopropyl-2,5,9-triméthyl-1,4,7,11,14-pentaoxohexadécahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatétraazacyclohexadécin-10-yl]-N1-[(9R,10R,13R,18aR)-6,13-di isopropyl-2,5,9-triméthyl-1,4,7,11,14-pentaoxohexadécahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatétraazacyclohexadécin-10-yl]-4,6-diméthyl-3-oxo-3H-phénoxazine-1,9-dicarboxamide [French] [ACD/IUPAC Name]
3H-Phenoxazine-1,9-dicarboxamide, 2,7-diamino-N9-[(6S,9R,10S,13R,18aS)-hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexade cin-10-yl]-N1-[(9R,10R,13R,18aR)-hexadecahydro-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxo-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-4,6-dimethyl-3-oxo- [ACD/Index Name]
7240-37-1 [RN]
7-aminoactinomycin D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1400.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 214.2±3.0 kJ/mol
Flash Point: 801.0±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 325.6±0.5 cm3
#H bond acceptors: 29
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -5.02
ACD/LogD (pH 5.5): -3.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 382 Å2
Polarizability: 129.1±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 877.3±7.0 cm3

Click to predict properties on the Chemicalize site


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