ChemSpider 2D Image | Arecatannin B1 | C45H38O18

Arecatannin B1

  • Molecular FormulaC45H38O18
  • Average mass866.772 Da
  • Monoisotopic mass866.205811 Da
  • ChemSpider ID10290128

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromen-3,3',3'',5,5',5'',7,7',7''-nonol [German] [ACD/IUPAC Name]
(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol [ACD/IUPAC Name]
(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphényl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromène-3,3',3'',5,5',5'',7,7',7''-nonol [French] [ACD/IUPAC Name]
[4,8':4',6''-Ter-2H-1-benzopyran]-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)- [ACD/Index Name]
79763-28-3 [RN]
Arecatannin B1 [Wiki]
(12R,13R,14R,22R,23R,24S,32R,33S)-12,22,32-Tris(3,4-dihydroxyphenyl)-13,14,23,24,33,34-hexahydro-12H,22H,32H-[14,28:24,36-ter-1-benzopyran]-13,15,17,23,25,27,33,35,37-nonol
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
epicatechin-(4β->;8)-epicatechin-(4β->6)-catechin
  • Miscellaneous

    • Chemical Class:

      A proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4beta->8)- and (4beta->6)-linkages. ChEBI CHEBI:75642
      A proanthocyanidin consisting of two (-)-epicatechin and one (+)-catechin units joined in sequence by (4betaright8)- and (4betaright6)-linkages. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75642
      A proanthocyanidin consisting of two (<minus/>)-epicatechin and one (+)-catechin units joined in sequence by (4<stereo>beta</stereo><arrow>right</arrow>8)- and (4<stereo>beta</stereo><arrow>right</arr ow>6)-linkages. ChEBI CHEBI:75642

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.826
Molar Refractivity: 217.2±0.3 cm3
#H bond acceptors: 18
#H bond donors: 15
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 120.06
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.56
ACD/KOC (pH 7.4): 118.15
Polar Surface Area: 331 Å2
Polarizability: 86.1±0.5 10-24cm3
Surface Tension: 110.1±3.0 dyne/cm
Molar Volume: 496.1±3.0 cm3

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