ChemSpider 2D Image | Procyanidin B3 | C30H26O12

Procyanidin B3

  • Molecular FormulaC30H26O12
  • Average mass578.520 Da
  • Monoisotopic mass578.142456 Da
  • ChemSpider ID129476
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-3,3',5,5',7,7'-hexol [German] [ACD/IUPAC Name]
(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5,5',7,7'-hexol [ACD/IUPAC Name]
(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphényl)-3,3',4,4'-tétrahydro-2H,2'H-4,8'-bichromène-3,3',5,5',7,7'-hexol [French] [ACD/IUPAC Name]
[4,8'-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,3S,3'S,4S)- [ACD/Index Name]
23567-23-9 [RN]
Procyanidin B3 [Wiki]
Procyanidin B-3

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

AIDS082354 [DBID]
AIDS-082354 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 097921
    • Chemical Class:

      A proanthocyanidin consisting of two molecules of (+)-catechin joined by a bond between positions 4 and 8' in <stereo>alpha</stereo>-configuration. It can be found in red wine, in barley, in beer, in peach or in <ital>Jatropha macrantha</ital>, the Huanarpo Macho. ChEBI CHEBI:75630

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 955.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.7±3.0 kJ/mol
Flash Point: 531.6±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): 0.98
ACD/BCF (pH 5.5): 3.25
ACD/KOC (pH 5.5): 80.92
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.21
ACD/KOC (pH 7.4): 79.89
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

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