ChemSpider 2D Image | (+)-Davidiin | C41H30O26

(+)-Davidiin

  • Molecular FormulaC41H30O26
  • Average mass938.661 Da
  • Monoisotopic mass938.102539 Da
  • ChemSpider ID10336999

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
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(+)-Davidiin
(1S,19R,20R,21S,22R)-6,7,8,11,12,13-Hexahydroxy-3,16-dioxo-2,17,23-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-20,21,22-triyl-tris(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(1S,19R,20R,21S,22R)-6,7,8,11,12,13-Hexahydroxy-3,16-dioxo-2,17,23-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaene-20,21,22-triyl tris(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
(7S,8R,9S,10R,11R)-1,2,3,16,17,18-hexahydroxy-5,14-dioxo-5,7,8,9,10,11,12,14-octahydro-7,11-epoxydibenzo[c,e][1,8]dioxacyclotetradecine-8,9,10-triyl tris(3,4,5-trihydroxybenzoate)
Benzoic acid, 3,4,5-trihydroxy-, (7S,8R,9S,10R,11R)-5,7,8,9,10,11,12,14-octahydro-1,2,3,16,17,18-hexahydroxy-5,14-dioxo-7,11-epoxydibenzo[c,e][1,8]dioxacyclotetradecin-8,9,10-triyl ester [ACD/Index Name]
davidiin
Tris(3,4,5-trihydroxybenzoate) de (1S,19R,20R,21S,22R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-2,17,23-trioxatétracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaène-20,21,22-triyle [French] [ACD/IUPAC Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1503.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 240.1±3.0 kJ/mol
Flash Point: 450.8±27.8 °C
Index of Refraction: 1.913
Molar Refractivity: 206.3±0.4 cm3
#H bond acceptors: 26
#H bond donors: 15
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 4
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1061.73
ACD/KOC (pH 5.5): 5081.16
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 479.10
ACD/KOC (pH 7.4): 2292.87
Polar Surface Area: 444 Å2
Polarizability: 81.8±0.5 10-24cm3
Surface Tension: 196.5±5.0 dyne/cm
Molar Volume: 438.9±5.0 cm3

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