ChemSpider 2D Image | CSID:8209409 | C41H28O27

  • Molecular FormulaC41H28O27
  • Average mass952.645 Da
  • Monoisotopic mass952.081787 Da
  • ChemSpider ID8209409

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-{[(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,11,18,19,20,21,22-Dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[ 3,2-b][1,5]dioxacycloundecin-17-yl]oxy}-3,4,5-trihydroxybenzoesäure [German] [ACD/IUPAC Name]
Acide 2-{[(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,11,18,19,20,21,22-dodécahydroxy-9,15,24,27-tétraoxo-9,10a,11,12a,13,15,24,25a,25b,27-décahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxécino[2',3':4,5]p yrano[3,2-b][1,5]dioxacycloundécin-17-yl]oxy}-3,4,5-trihydroxybenzoïque [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1665.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 275.4±3.0 kJ/mol
Flash Point: 495.2±27.8 °C
Index of Refraction: 1.808
Molar Refractivity: 210.4±0.3 cm3
#H bond acceptors: 27
#H bond donors: 16
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 2.31
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 464 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 122.5±3.0 dyne/cm
Molar Volume: 488.6±3.0 cm3

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