ChemSpider 2D Image | (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-butenoic acid | C26H28N2O10

(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-butenoic acid

  • Molecular FormulaC26H28N2O10
  • Average mass528.508 Da
  • Monoisotopic mass528.174377 Da
  • ChemSpider ID8134187

  • 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-(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-butenoic acid [ACD/IUPAC Name]
(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-butensäure [German] [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]-, (3E)- [ACD/Index Name]
Acide (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-buténoïque [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 926.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.1±3.0 kJ/mol
Flash Point: 514.0±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.13
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 89.7±5.0 dyne/cm
Molar Volume: 336.6±5.0 cm3

Click to predict properties on the Chemicalize site


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