ChemSpider 2D Image | Balanophotannin D | C28H24O16

Balanophotannin D

  • Molecular FormulaC28H24O16
  • Average mass616.481 Da
  • Monoisotopic mass616.106445 Da
  • ChemSpider ID23340737

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-6-O-{[(1S)-7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromen-1-yl]carbonyl}-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-6-O-{[(1S)-7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromen-1-yl]carbonyl}-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]-6-O-{[(1S)-7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tétrahydrocyclopenta[c]isochromén-1-yl]carbonyl}-β-D-glucopyranose [French] [ACD/IUPAC Name]
Balanophotannin D [Wiki]
β-D-Glucopyranose, 1-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-6-O-[[(1S)-1,2,3,5-tetrahydro-7,8,9-trihydroxy-3,5-dioxobenzo[d]cyclopenta[b]pyran-1-yl]carbonyl]- [ACD/Index Name]
1-O-(E)-caffeoyl-6-O-(S)-brevifolincarboxyl-β-D-glucopyranose
1-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-6-O-{[(1S)-7,8,9-trihydroxy-3,5-dioxo-1,2,3,5-tetrahydrocyclopenta[c]isochromen-1-yl]carbonyl}-β-D-glucopyranose
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506571/

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

Density: 1.9±0.1 g/cm3
Boiling Point: 996.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.2±3.0 kJ/mol
Flash Point: 330.2±27.8 °C
Index of Refraction: 1.777
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 39.65
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.39
Polar Surface Area: 267 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 128.6±5.0 dyne/cm
Molar Volume: 330.5±5.0 cm3

Click to predict properties on the Chemicalize site


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