ChemSpider 2D Image | (2Z,4S,6S,12aS)-2-[Amino(hydroxy)methylene]-4-{bis[(~2~H_3_)methyl]amino}-6,10,11,12a-tetrahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione | C22H18D6N2O8

(2Z,4S,6S,12aS)-2-[Amino(hydroxy)methylene]-4-{bis[(2H3)methyl]amino}-6,10,11,12a-tetrahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione

  • Molecular FormulaC22H18D6N2O8
  • Average mass450.471 Da
  • Monoisotopic mass450.190918 Da
  • ChemSpider ID114392626

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2Z,4S,6S,12aS)-2-[Amino(hydroxy)methylen]-4-{bis[(2H3)methyl]amino}-6,10,11,12a-tetrahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2Z,4S,6S,12aS)-2-[Amino(hydroxy)methylene]-4-{bis[(2H3)methyl]amino}-6,10,11,12a-tetrahydroxy-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2Z,4S,6S,12aS)-2-[Amino(hydroxy)méthylène]-4-{bis[(2H3)méthyl]amino}-6,10,11,12a-tétrahydroxy-6-méthyl-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-(dimethyl-d3-amino)-4a,5a,6,12a-tetrahydro-6,10,11,12a-tetrahydroxy-6-methyl-, (2Z,4S,6S,12aS)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 682.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.7±31.5 °C
Index of Refraction: 1.741
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): -2.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 100.6±5.0 dyne/cm
Molar Volume: 270.3±5.0 cm3

Click to predict properties on the Chemicalize site


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