Found 1 result

Search term: DPBVYZVSXAZMAY-UUUCSUBKSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Punicafolin | C41H30O26

Punicafolin

  • Molecular FormulaC41H30O26
  • Average mass938.661 Da
  • Monoisotopic mass938.102539 Da
  • ChemSpider ID4478779

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,19R,21S,22R,23R)-6,7,8,11,12,13-Hexahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21,22,23-triyl-tris(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(1S,19R,21S,22R,23R)-6,7,8,11,12,13-Hexahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaene-21,22,23-triyl tris(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (8R,10S,11R,12S,19R)-5,7,8,11,12,14-hexahydro-1,2,3,16,17,18-hexahydroxy-5,14-dioxo-8,12-methano-10H-dibenzo[j,l][1,4,8]trioxacyclotetradecin-10,11,19-triyl ester [ACD/Index Name]
Punicafolin
Tris(3,4,5-trihydroxybenzoate) de (1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-2,17,20-trioxatétracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaène-21,22,23-triyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL507308/

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): 1061.94
ACD/KOC (pH 5.5): 5082.15
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 483.34
ACD/KOC (pH 7.4): 2313.12
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

Click to predict properties on the Chemicalize site


Advertisement