ChemSpider 2D Image | (6E,9E)-7-(4-Aminobutyl)-10-(3,3-dihydroxy-2-propen-1-yl)-4-{[(2,2-dihydroxyvinyl)amino](hydroxy)methylene}-6,9-dihydroxy-14-nitro-2,3,4,5,8,11-hexahydro-12H-1,5,8,11-benzoxatriazacyclotetradecin-12-o ne | C24H32N6O11

(6E,9E)-7-(4-Aminobutyl)-10-(3,3-dihydroxy-2-propen-1-yl)-4-{[(2,2-dihydroxyvinyl)amino](hydroxy)methylene}-6,9-dihydroxy-14-nitro-2,3,4,5,8,11-hexahydro-12H-1,5,8,11-benzoxatriazacyclotetradecin-12-o ne

  • Molecular FormulaC24H32N6O11
  • Average mass580.544 Da
  • Monoisotopic mass580.212891 Da
  • ChemSpider ID95659509

  • Double-bond stereo - Double-bond stereo

More details:

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

(6E,9E)-7-(4-Aminobutyl)-10-(3,3-dihydroxy-2-propen-1-yl)-4-{[(2,2-dihydroxyvinyl)amino](hydroxy)methylen}-6,9-dihydroxy-14-nitro-2,3,4,5,8,11-hexahydro-12H-1,5,8,11-benzoxatriazacyclotetradecin-12-on [German] [ACD/IUPAC Name]
(6E,9E)-7-(4-Aminobutyl)-10-(3,3-dihydroxy-2-propen-1-yl)-4-{[(2,2-dihydroxyvinyl)amino](hydroxy)methylene}-6,9-dihydroxy-14-nitro-2,3,4,5,8,11-hexahydro-12H-1,5,8,11-benzoxatriazacyclotetradecin-12-o ne [ACD/IUPAC Name]
(6E,9E)-7-(4-Aminobutyl)-10-(3,3-dihydroxy-2-propén-1-yl)-4-{[(2,2-dihydroxyvinyl)amino](hydroxy)méthylène}-6,9-dihydroxy-14-nitro-2,3,4,5,8,11-hexahydro-12H-1,5,8,11-benzoxatriazacyclotétradécin-12-o ne [French] [ACD/IUPAC Name]
12H-1,5,8,11-Benzoxatriazacyclotetradecin-12-one, 7-(4-aminobutyl)-4-[[(2,2-dihydroxyethenyl)amino]hydroxymethylene]-10-(3,3-dihydroxy-2-propen-1-yl)-2,3,4,5,8,11-hexahydro-6,9-dihydroxy-14-nitro-, (6 E,9E)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 946.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.4±3.0 kJ/mol
Flash Point: 526.5±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 142.8±0.3 cm3
#H bond acceptors: 17
#H bond donors: 13
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -2.69
ACD/LogD (pH 5.5): -6.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 288 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 391.6±3.0 cm3

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