ChemSpider 2D Image | (2Z,4S,12aS)-2-[Amino(hydroxy)methylene]-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoro-1-piperidinyl)methyl]-10,11,12a-trihydroxy-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione | C31H41FN4O7

(2Z,4S,12aS)-2-[Amino(hydroxy)methylene]-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoro-1-piperidinyl)methyl]-10,11,12a-trihydroxy-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione

  • Molecular FormulaC31H41FN4O7
  • Average mass600.678 Da
  • Monoisotopic mass600.295898 Da
  • ChemSpider ID9505821

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2Z,4S,12aS)-2-[Amino(hydroxy)methylen]-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluor-1-piperidinyl)methyl]-10,11,12a-trihydroxy-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2Z,4S,12aS)-2-[Amino(hydroxy)methylene]-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoro-1-piperidinyl)methyl]-10,11,12a-trihydroxy-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2Z,4S,12aS)-2-[Amino(hydroxy)méthylène]-7-(diéthylamino)-4-(diméthylamino)-9-[(4-fluoro-1-pipéridinyl)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)-7-(diethylamino)-4-(dimethylamino)-9-[(4-fluoro-1-piperidinyl)methyl]-4a,5a,6,12a-tetrahydro-10,11,12a-trihydroxy-, (2Z,4S,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: 746.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 405.4±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 155.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 1.69
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 76.8±5.0 dyne/cm
Molar Volume: 415.5±5.0 cm3

Click to predict properties on the Chemicalize site


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