ChemSpider 2D Image | (4S,4aS,5aS,6S,12aR)-4-(Dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(1-pyrrolidinylmethyl)-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide | C27H33N3O8

(4S,4aS,5aS,6S,12aR)-4-(Dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(1-pyrrolidinylmethyl)-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide

  • Molecular FormulaC27H33N3O8
  • Average mass527.566 Da
  • Monoisotopic mass527.226746 Da
  • ChemSpider ID68026081

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,4aS,5aS,6S,12aR)-4-(Dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(1-pyrrolidinylmethyl)-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
(4S,4aS,5aS,6S,12aR)-4-(Dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(1-pyrrolidinylmethyl)-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxamide [ACD/IUPAC Name]
(4S,4aS,5aS,6S,12aR)-4-(Diméthylamino)-1,6,10,11,12a-pentahydroxy-6-méthyl-3,12-dioxo-N-(1-pyrrolidinylméthyl)-3,4,4a,5,5a,6,12,12a-octahydro-2-tétracènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, 4-(dimethylamino)-3,4,4a,5,5a,6,12,12a-octahydro-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-(1-pyrrolidinylmethyl)-, (4S,4aS,5aS,6S,12aR)- [ACD/Index Name]
751-97-3 [RN]
rolitetracycline [INN] [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 803.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.5±3.0 kJ/mol
Flash Point: 439.8±34.3 °C
Index of Refraction: 1.713
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -2.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 89.3±5.0 dyne/cm
Molar Volume: 342.2±5.0 cm3

Click to predict properties on the Chemicalize site


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