ChemSpider 2D Image | (2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylene]-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-10,12a-dihydroxy-4a,5a,11a,12a-tetrahydro-1,3,11,12(2H,4H,5H,6H)-tetracenetetrone | C29H40N4O7

(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylene]-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-10,12a-dihydroxy-4a,5a,11a,12a-tetrahydro-1,3,11,12(2H,4H,5H,6H)-tetracenetetrone

  • Molecular FormulaC29H40N4O7
  • Average mass556.651 Da
  • Monoisotopic mass556.289673 Da
  • ChemSpider ID9413327

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylen]-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-10,12a-dihydroxy-4a,5a,11a,12a-tetrahydro-1,3,11,12(2H,4H,5H,6H)-tetracentetron [German] [ACD/IUPAC Name]
(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylene]-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-10,12a-dihydroxy-4a,5a,11a,12a-tetrahydro-1,3,11,12(2H,4H,5H,6H)-tetracenetetrone [ACD/IUPAC Name]
(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)méthylène]-4,7-bis(diméthylamino)-9-{[(2,2-diméthylpropyl)amino]méthyl}-10,12a-dihydroxy-4a,5a,11a,12a-tétrahydro-1,3,11,12(2H,4H,5H,6H)-tétracènetétrone [French] [ACD/IUPAC Name]
1,3,11,12(2H,4H,5H,6H)-Naphthacenetetrone, 2-(aminohydroxymethylene)-4,7-bis(dimethylamino)-9-[[(2,2-dimethylpropyl)amino]methyl]-4a,5a,11a,12a-tetrahydro-10,12a-dihydroxy-, (2Z,4S,4aS,5aR,12aS)- [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: 783.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 427.7±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.11
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 405.5±5.0 cm3

Click to predict properties on the Chemicalize site


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