ChemSpider 2D Image | (4S,4aS,5aR,12aR)-4,7-Bis(dimethylamino)-9-[(N,N-dimethylglycyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide | C27H35N5O8

(4S,4aS,5aR,12aR)-4,7-Bis(dimethylamino)-9-[(N,N-dimethylglycyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide

  • Molecular FormulaC27H35N5O8
  • Average mass557.596 Da
  • Monoisotopic mass557.248535 Da
  • ChemSpider ID58190447

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,4aS,5aR,12aR)-4,7-Bis(dimethylamino)-9-[(N,N-dimethylglycyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
(4S,4aS,5aR,12aR)-4,7-Bis(dimethylamino)-9-[(N,N-dimethylglycyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide [ACD/IUPAC Name]
(4S,4aS,5aR,12aR)-4,7-Bis(diméthylamino)-9-[(N,N-diméthylglycyl)amino]-1,10,11,12a-tétrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-3,4,4a,5,5a,6,12,12a-octahydro-1,10,11,12a-tetrahydroxy-3,12-dioxo-, (4S,4aS,5aR,12aR)- [ACD/Index Name]
151922-16-6 [RN]
2-Naphthacenecarboxamide,4,7-bis(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-,(4S,4aS,5aR,12aS)-
9-(N,N-Dimethylglycylamido)minocycline

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

Density: 1.5±0.1 g/cm3
Boiling Point: 845.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.7±3.0 kJ/mol
Flash Point: 465.0±34.3 °C
Index of Refraction: 1.698
Molar Refractivity: 142.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -3.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 86.7±5.0 dyne/cm
Molar Volume: 368.8±5.0 cm3

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