ChemSpider 2D Image | (4S,4aR,5S,5aR,6S,12aS)-4-{Bis[(~2~H_3_)methyl]amino}-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide | C22H18D6N2O9

(4S,4aR,5S,5aR,6S,12aS)-4-{Bis[(2H3)methyl]amino}-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide

  • Molecular FormulaC22H18D6N2O9
  • Average mass466.471 Da
  • Monoisotopic mass466.185852 Da
  • ChemSpider ID58783125

  • defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(4S,4aR,5S,5aR,6S,12aS)-4-{Bis[(2H3)methyl]amino}-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
(4S,4aR,5S,5aR,6S,12aS)-4-{Bis[(2H3)methyl]amino}-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide [ACD/IUPAC Name]
(4S,4aR,5S,5aR,6S,12aS)-4-{Bis[(2H3)méthyl]amino}-3,5,6,10,12,12a-hexahydroxy-6-méthyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 4-(dimethyl-d3-amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6S,12aS)- [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 839.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 127.9±3.0 kJ/mol
Flash Point: 461.6±34.3 °C
Index of Refraction: 1.762
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -3.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 111.3±5.0 dyne/cm
Molar Volume: 268.2±5.0 cm3

Click to predict properties on the Chemicalize site


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