ChemSpider 2D Image | Procyanidin B5 | C30H26O12

Procyanidin B5

  • Molecular FormulaC30H26O12
  • Average mass578.520 Da
  • Monoisotopic mass578.142456 Da
  • ChemSpider ID110533

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,2'R,3R,3'R,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromen-3,3',5,5',7,7'-hexol [German] [ACD/IUPAC Name]
(2R,2'R,3R,3'R,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,6'-bichromene-3,3',5,5',7,7'-hexol [ACD/IUPAC Name]
(2R,2'R,3R,3'R,4S)-2,2'-Bis(3,4-dihydroxyphényl)-3,3',4,4'-tétrahydro-2H,2'H-4,6'-bichromène-3,3',5,5',7,7'-hexol [French] [ACD/IUPAC Name]
[4,6'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R,2'R,3R,3'R,4S)- [ACD/Index Name]
12798-57-1 [RN]
Procyanidin B5 [Wiki]
W51N19H6K6
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
(4,6'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2R-(2-α,3-α,4-β(2'R*,3'R*)))-
5-19-03-00736 [Beilstein]
More...

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

AIDS082356 [DBID]
AIDS-082356 [DBID]
BRN 3586526 [DBID]
  • Miscellaneous

    • Chemical Class:

      A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in H; ibiscus cannabinus (kenaf) r oot and bark, in apple and in cacao. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75621
      A proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) roo t and bark, in apple and in cacao. ChEBI CHEBI:75621
      A proanthocyanidin consisting of two molecules of (<minus/>)-epicatechin joined by a bond between positions 4 and 6' in <stereo>beta</stereo>-configuration. It can be found in grape seeds, in <ital>H ibiscus cannabinus</ital> (kenaf) root and bark, in apple and in cacao. ChEBI CHEBI:75621

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1009.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.4±3.0 kJ/mol
Flash Point: 564.4±34.3 °C
Index of Refraction: 1.803
Molar Refractivity: 145.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.22
ACD/KOC (pH 5.5): 80.31
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.18
ACD/KOC (pH 7.4): 79.30
Polar Surface Area: 221 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 103.8±3.0 dyne/cm
Molar Volume: 339.1±3.0 cm3

Click to predict properties on the Chemicalize site


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