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ChemSpider 2D Image | Theaflavin-3,3'-digallate | C43H32O20

Theaflavin-3,3'-digallate

  • Molecular FormulaC43H32O20
  • Average mass868.702 Da
  • Monoisotopic mass868.148682 Da
  • ChemSpider ID410681
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

Theaflavin-3,3'-digallate
(3,4,5-Trihydroxy-6-oxo-6H-benzo[7]annulen-1,8-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2,3-diyl]-bis(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(3,4,5-Trihydroxy-6-oxo-6H-benzo[7]annulene-1,8-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
30462-35-2 [RN]
Benzoic acid, 3,4,5-trihydroxy-, (3,4,5-trihydroxy-6-oxo-6H-benzocycloheptene-1,8-diyl)bis[(2R,3R)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-2,3-diyl] ester [ACD/Index Name]
Bis(3,4,5-trihydroxybenzoate) de (3,4,5-trihydroxy-6-oxo-6H-benzo[7]annulène-1,8-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromène-2,3-diyle] [French] [ACD/IUPAC Name]
MFCD06797365
TF-3
Theaflavin 3
Theaflavin 3,3'-digallate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051700 [DBID]
AIDS-051700 [DBID]
DivK1c_006397 [DBID]
KBio1_001341 [DBID]
KBio2_000425 [DBID]
KBio2_002993 [DBID]
KBio2_005561 [DBID]
KBio3_001339 [DBID]
KBioGR_001526 [DBID]
KBioSS_000425 [DBID]
More...

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1324.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 208.8±3.0 kJ/mol
Flash Point: 402.9±27.8 °C
Index of Refraction: 1.908
Molar Refractivity: 205.8±0.4 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 14.16
ACD/KOC (pH 5.5): 117.39
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 351 Å2
Polarizability: 81.6±0.5 10-24cm3
Surface Tension: 162.3±5.0 dyne/cm
Molar Volume: 439.5±5.0 cm3

Click to predict properties on the Chemicalize site






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