ChemSpider 2D Image | Butyl (3E)-4-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-2-tetracenyl]-3-butenoate | C30H36N2O10

Butyl (3E)-4-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-2-tetracenyl]-3-butenoate

  • Molecular FormulaC30H36N2O10
  • Average mass584.614 Da
  • Monoisotopic mass584.237000 Da
  • ChemSpider ID8048800

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3E)-4-[(5R,5aR,6S,6aR,7S,10aS)-9-Carbamoyl-7-(diméthylamino)-1,6,10a-trihydroxy-5-méthyl-8,10,11,12-tétraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodécahydro-2-tétracényl]-3-buténoate de butyle [French] [ACD/IUPAC Name]
3-Butenoic acid, 4-[(5R,5aR,6S,6aR,7S,10aS)-9-(aminocarbonyl)-7-(dimethylamino)-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-2-naphthacenyl]-, butyl est er, (3E)- [ACD/Index Name]
Butyl (3E)-4-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-2-tetracenyl]-3-butenoate [ACD/IUPAC Name]
Butyl-(3E)-4-[(5R,5aR,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,8,9,10,10a,11,11a,12-dodecahydro-2-tetracenyl]-3-butenoat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 889.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.4±3.0 kJ/mol
Flash Point: 491.7±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 16.37
ACD/KOC (pH 5.5): 104.76
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 6.55
Polar Surface Area: 202 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 73.6±5.0 dyne/cm
Molar Volume: 409.5±5.0 cm3

Click to predict properties on the Chemicalize site


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