ChemSpider 2D Image | Theasinensin F | C44H34O21

Theasinensin F

  • Molecular FormulaC44H34O21
  • Average mass898.728 Da
  • Monoisotopic mass898.159241 Da
  • ChemSpider ID410677

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4,4',5,5',6-Pentahydroxy-2,2'-biphenyldiyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2,3-diyl]-bis(3,4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(4,4',5,5',6-Pentahydroxy-2,2'-biphenyldiyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
(4,4',5,5',6-pentahydroxybiphenyl-2,2'-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)
Benzoic acid, 3,4,5-trihydroxy-, (4,4',5,5',6-pentahydroxy[1,1'-biphenyl]-2,2'-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 (4,4',5,5',6-pentahydroxy-2,2'-biphényldiyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromène-2,3-diyle] [French] [ACD/IUPAC Name]
Theasinensin F
Theasinensin G
(2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-4,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,
(2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-4,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
116329-55-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051696 [DBID]
AIDS-051696 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1328.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 207.0±3.0 kJ/mol
Flash Point: 400.8±27.8 °C
Index of Refraction: 1.938
Molar Refractivity: 213.3±0.4 cm3
#H bond acceptors: 21
#H bond donors: 15
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.48
ACD/KOC (pH 5.5): 1817.59
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 234.30
ACD/KOC (pH 7.4): 1693.44
Polar Surface Area: 375 Å2
Polarizability: 84.6±0.5 10-24cm3
Surface Tension: 183.3±5.0 dyne/cm
Molar Volume: 445.5±5.0 cm3

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