ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',5,5',7,7'-hexahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-6-yl]-D-glucitol | C36H36O17

(1S)-1,5-Anhydro-1-[(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',5,5',7,7'-hexahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-6-yl]-D-glucitol

  • Molecular FormulaC36H36O17
  • Average mass740.661 Da
  • Monoisotopic mass740.195251 Da
  • ChemSpider ID10270304

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',5,5',7,7'-hexahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-6-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',5,5',7,7'-hexahydroxy-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromen-6-yl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphényl)-3,3',5,5',7,7'-hexahydroxy-3,3',4,4'-tétrahydro-2H,2'H-4,8'-bichromén-6-yl]-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[(2R,2'R,3R,3'S,4R)-2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-3,3',5,5',7,7'-hexahydroxy[4,8'-bi-2H-1-benzopyran]-6-yl]-, (1S)- [ACD/Index Name]
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
105371-29-7 [RN]
6-C-Glucopyranosylprocyanidin B1
6-Glucopyranosylprocyanidin B1
Procyanidin B, 6-C-glucoside
Procyanidin B1 6-C-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: 1.8±0.0 g/cm3
Boiling Point: 1134.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 175.1±0.0 kJ/mol
Flash Point: 639.7±0.0 °C
Index of Refraction: 1.796
Molar Refractivity: 179.2±0.0 cm3
#H bond acceptors: 17
#H bond donors: 14
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.36
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.01
Polar Surface Area: 311 Å2
Polarizability: 71.1±0.0 10-24cm3
Surface Tension: 107.3±0.0 dyne/cm
Molar Volume: 420.9±0.0 cm3

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