ChemSpider 2D Image | (4S,4aS,5R,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo(4,4a,5,5a,6-~3~H_5_)-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboximidic acid | C22H19T5N2O8

(4S,4aS,5R,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo(4,4a,5,5a,6-3H5)-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboximidic acid

  • Molecular FormulaC22H19T5N2O8
  • Average mass454.475 Da
  • Monoisotopic mass454.194397 Da
  • ChemSpider ID57267517

  • 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,4aS,5R,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo(4,4a,5,5a,6-3H5)-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracencarboximidsäure [German] [ACD/IUPAC Name]
(4S,4aS,5R,5aR,6R,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo(4,4a,5,5a,6-3H5)-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboximidic acid [ACD/IUPAC Name]
2-Naphthacene-4,5,6-t3-carboximidic acid, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-4a,5a-t2-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aS,5R,5aR,6R,12aS)- [ACD/Index Name]
Acide (4S,4aS,5R,5aR,6R,12aS)-4-(diméthylamino)-3,5,10,12,12a-pentahydroxy-6-méthyl-1,11-dioxo(4,4a,5,5a,6-3H5)-1,4,4a,5,5a,6,11,12a-octahydro-2-tétracènecarboximidique [French] [ACD/IUPAC Name]
DOXYCYCLINE, [3H(G)]

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

Density:
Boiling Point: 711.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 384.3±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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