ChemSpider 2D Image | (6S,9S,12S)-12-(2-Amino-2-oxoethyl)-18-fluoro-9-(hydroxymethyl)-16-nitro-8,11,14-trioxo-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-1,7,10,13-benzotetraazacyclohexadecine-6-carboxamide | C20H26FN7O8

(6S,9S,12S)-12-(2-Amino-2-oxoethyl)-18-fluoro-9-(hydroxymethyl)-16-nitro-8,11,14-trioxo-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-1,7,10,13-benzotetraazacyclohexadecine-6-carboxamide

  • Molecular FormulaC20H26FN7O8
  • Average mass511.461 Da
  • Monoisotopic mass511.182678 Da
  • ChemSpider ID7828786
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(6S,9S,12S)-12-(2-Amino-2-oxoethyl)-18-fluor-9-(hydroxymethyl)-16-nitro-8,11,14-trioxo-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-1,7,10,13-benzotetraazacyclohexadecin-6-carboxamid [German] [ACD/IUPAC Name]
(6S,9S,12S)-12-(2-Amino-2-oxoethyl)-18-fluoro-9-(hydroxymethyl)-16-nitro-8,11,14-trioxo-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-1,7,10,13-benzotetraazacyclohexadecine-6-carboxamide [ACD/IUPAC Name]
(6S,9S,12S)-12-(2-Amino-2-oxoéthyl)-18-fluoro-9-(hydroxyméthyl)-16-nitro-8,11,14-trioxo-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tétradécahydro-1,7,10,13-benzotétraazacyclohexadécine-6-carboxamide [French] [ACD/IUPAC Name]
1,7,10,13-Benzotetraazacyclohexadecine-12-acetamide, 6-(aminocarbonyl)-18-fluoro-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-9-(hydroxymethyl)-16-nitro-8,11,14-trioxo-, (6S,9S,12S)- [ACD/Index Name]
12-NS

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

MLS000560213 [DBID]
SMR000128371 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1126.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 173.8±3.0 kJ/mol
Flash Point: 635.2±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -3.81
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 252 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 378.7±3.0 cm3

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