ChemSpider 2D Image | (2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',5,5',7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-7-yl beta-D-glucopyranoside | C36H36O17

(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',5,5',7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-7-yl β-D-glucopyranoside

  • Molecular FormulaC36H36O17
  • Average mass740.661 Da
  • Monoisotopic mass740.195251 Da
  • ChemSpider ID10270302

  • defined stereocentres - 10 of 10 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',5,5',7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-7-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2R,2'R,3S,3'S,4S)-2,2'-Bis(3,4-dihydroxyphenyl)-3,3',5,5',7'-pentahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-7-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside de (2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphényl)-3,3',5,5',7'-pentahydroxy-3,3',4,4'-tétrahydro-2H,2'H-4,8'-bichromén-7-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (2R,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,3',5,5',7'-pentahydroxy[4,8'-bi-2H-1-benzopyran]-7-yl [ACD/Index Name]
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
105330-57-2 [RN]
7-O-β-D-Glucopyranosylcatechin-(4α->;8)-catechin
Procyanidin B3 7-glucoside

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

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

Density: 1.7±0.0 g/cm3
Boiling Point: 1059.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 162.6±0.0 kJ/mol
Flash Point: 594.7±0.0 °C
Index of Refraction: 1.778
Molar Refractivity: 179.2±0.0 cm3
#H bond acceptors: 17
#H bond donors: 13
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.31
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.25
Polar Surface Area: 300 Å2
Polarizability: 71.0±0.0 10-24cm3
Surface Tension: 101.4±0.0 dyne/cm
Molar Volume: 427.8±0.0 cm3

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