ChemSpider 2D Image | Punicalagin | C48H28O30

Punicalagin

  • Molecular FormulaC48H28O30
  • Average mass1084.718 Da
  • Monoisotopic mass1084.066528 Da
  • ChemSpider ID17216347

More details:

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

Punicalagin
1,2,3,11,12,13-Hexahydroxy-5,10-dioxo-8-[3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta- 1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]-5,7,8,10-tetrahydrodibenzo[f,h][1,4]dioxecin-7-carbaldehyd [German] [ACD/IUPAC Name]
1,2,3,11,12,13-Hexahydroxy-5,10-dioxo-8-[3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta- 1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]-5,7,8,10-tetrahydrodibenzo[f,h][1,4]dioxecine-7-carbaldehyde [ACD/IUPAC Name]
1,2,3,11,12,13-Hexahydroxy-5,10-dioxo-8-[3,4,5,11,17,18,19,22,23,34,35-undécahydroxy-8,14,26,31-tétraoxo-9,13,25,32-tétraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta- 1(35),2,4,6,15,17,19,21,23,27,29,33-dodécaén-10-yl]-5,7,8,10-tétrahydrodibenzo[f,h][1,4]dioxécine-7-carbaldéhyde [French] [ACD/IUPAC Name]
65995-63-3 [RN]

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.893
Molar Refractivity: 241.7±0.3 cm3
#H bond acceptors: 30
#H bond donors: 17
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 2.36
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 519 Å2
Polarizability: 95.8±0.5 10-24cm3
Surface Tension: 151.3±3.0 dyne/cm
Molar Volume: 522.4±3.0 cm3

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