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

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

  • Molecular FormulaC29H40N4O7
  • Average mass556.651 Da
  • Monoisotopic mass556.289673 Da
  • ChemSpider ID4593100

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 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}-10,11,12a-trihydroxy-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)methylene]-4,7-bis(dimethylamino)-9-{[(2,2-dimethylpropyl)amino]methyl}-10,11,12a-trihydroxy-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2Z,4S,4aS,5aR,12aS)-2-[Amino(hydroxy)méthylène]-4,7-bis(diméthylamino)-9-{[(2,2-diméthylpropyl)amino]méthyl}-10,11,12a-trihydroxy-4a,5a,6,12a-tétrahydro-1,3,12(2H,4H,5H)-tétracènetrione [French] [ACD/IUPAC Name]
1,3,12(2H,4H,5H)-Naphthacenetrione, 2-(aminohydroxymethylene)-4,7-bis(dimethylamino)-9-[[(2,2-dimethylpropyl)amino]methyl]-4a,5a,6,12a-tetrahydro-10,11,12a-trihydroxy-, (2Z,4S,4aS,5aR,12aS)- [ACD/Index Name]
PTK 0796, BAY 73-6944

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

AIDS180924 [DBID]
AIDS-180924 [DBID]
AIDS181986 [DBID]
AIDS-181986 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 716.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±3.0 kJ/mol
Flash Point: 387.0±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.87
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 398.4±5.0 cm3

Click to predict properties on the Chemicalize site


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