ChemSpider 2D Image | Methyl 3-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-2-tetracenyl]-2-propynoate | C27H29N3O9

Methyl 3-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-2-tetracenyl]-2-propynoate

  • Molecular FormulaC27H29N3O9
  • Average mass539.534 Da
  • Monoisotopic mass539.190369 Da
  • ChemSpider ID8657800

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

2-Propynoic acid, 3-[(5aS,6aR,7R,10aR)-9-(aminocarbonyl)-4,7-bis(dimethylamino)-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-1,10a-dihydroxy-8,10,11,12-tetraoxo-2-naphthacenyl]-, methyl ester [ACD/Index Name]
3-[(5aS,6aR,7R,10aR)-9-Carbamoyl-4,7-bis(diméthylamino)-1,10a-dihydroxy-8,10,11,12-tétraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodécahydro-2-tétracényl]-2-propynoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-2-tetracenyl]-2-propynoate [ACD/IUPAC Name]
Methyl-3-[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-2-tetracenyl]propiolat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 885.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.8±3.0 kJ/mol
Flash Point: 489.4±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 25.61
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.61
Polar Surface Area: 185 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 82.4±5.0 dyne/cm
Molar Volume: 358.7±5.0 cm3

Click to predict properties on the Chemicalize site


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