ChemSpider 2D Image | 7-Ethyl 5b-methyl (5bS,7S,7aS,7bR,14bS)-4,7,13-trihydroxy-2,11-dimethyl-5,14-dioxo-7,7a,7b,8,14,14b-hexahydro-6,9,15-trioxanaphtho[2',3':2,3]pentaleno[1,6-ab]anthracene-5b,7(5H)-dicarboxylate | C31H26O12

7-Ethyl 5b-methyl (5bS,7S,7aS,7bR,14bS)-4,7,13-trihydroxy-2,11-dimethyl-5,14-dioxo-7,7a,7b,8,14,14b-hexahydro-6,9,15-trioxanaphtho[2',3':2,3]pentaleno[1,6-ab]anthracene-5b,7(5H)-dicarboxylate

  • Molecular FormulaC31H26O12
  • Average mass590.531 Da
  • Monoisotopic mass590.142456 Da
  • ChemSpider ID40256525

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5bS,7S,7aS,7bR,14bS)-4,7,13-Trihydroxy-2,11-diméthyl-5,14-dioxo-7,7a,7b,8,14,14b-hexahydro-6,9,15-trioxanaphto[2',3':2,3]pentaléno[1,6-ab]anthracène-5b,7(5H)-dicarboxylate de 7-éthyle et de 5b-méthyl e [French] [ACD/IUPAC Name]
7-Ethyl 5b-methyl (5bS,7S,7aS,7bR,14bS)-4,7,13-trihydroxy-2,11-dimethyl-5,14-dioxo-7,7a,7b,8,14,14b-hexahydro-6,9,15-trioxanaphtho[2',3':2,3]pentaleno[1,6-ab]anthracene-5b,7(5H)-dicarboxylate [ACD/IUPAC Name]
7-Ethyl-5b-methyl-(5bS,7S,7aS,7bR,14bS)-4,7,13-trihydroxy-2,11-dimethyl-5,14-dioxo-7,7a,7b,8,14,14b-hexahydro-6,9,15-trioxanaphtho[2',3':2,3]pentaleno[1,6-ab]anthracen-5b,7(5H)-dicarboxylat [German] [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: 797.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 263.3±26.4 °C
Index of Refraction: 1.718
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9330.58
ACD/KOC (pH 5.5): 23888.09
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 1429.06
ACD/KOC (pH 7.4): 3658.66
Polar Surface Area: 175 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 87.7±5.0 dyne/cm
Molar Volume: 359.7±5.0 cm3

Click to predict properties on the Chemicalize site


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