ChemSpider 2D Image | (1R,5R,6S,13S,21R)-13-(3,4-Dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0~2,11~.0~3,8~.0~15,20~]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol | C30H24O11

(1R,5R,6S,13S,21R)-13-(3,4-Dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

  • Molecular FormulaC30H24O11
  • Average mass560.505 Da
  • Monoisotopic mass560.131836 Da
  • ChemSpider ID23339047

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,5R,6S,13S,21R)-13-(3,4-Dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-6,9,17,19,21-pentol [German] [ACD/IUPAC Name]
(1R,5R,6S,13S,21R)-13-(3,4-Dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol [ACD/IUPAC Name]
(1R,5R,6S,13S,21R)-13-(3,4-Dihydroxyphényl)-5-(4-hydroxyphényl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]hénicosa-2,8,10,15,17,19-hexaène-6,9,17,19,21-pentol [French] [ACD/IUPAC Name]
8,14-Methano-2H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, 8-(3,4-dihydroxyphenyl)-3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3S,8S,14R,15R)- [ACD/Index Name]
(2R,3S,8S,14R,15R)-8-(3,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol
epi-catechin-(4β->8, 2β->O->7)-afzelechin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499587/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 912.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.0±3.0 kJ/mol
Flash Point: 505.5±34.3 °C
Index of Refraction: 1.809
Molar Refractivity: 141.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.17
ACD/KOC (pH 5.5): 340.14
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.33
ACD/KOC (pH 7.4): 314.17
Polar Surface Area: 190 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 104.7±3.0 dyne/cm
Molar Volume: 327.9±3.0 cm3

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