ChemSpider 2D Image | (1R,5R,6S,13S,21R)-5-(3,4-Dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-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 | C30H24O13

(1R,5R,6S,13S,21R)-5-(3,4-Dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-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 FormulaC30H24O13
  • Average mass592.504 Da
  • Monoisotopic mass592.121704 Da
  • ChemSpider ID416637

  • 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)-5-(3,4-Dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-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)-5-(3,4-Dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-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)-5-(3,4-Dihydroxyphényl)-13-(3,4,5-trihydroxyphényl)-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, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-8-(3,4,5-trihydroxyphenyl)-, (2R,3S,8S,14R,15R)- [ACD/Index Name]
Epicatechin-(4β-->8,2β-->O-->7)catechin
proanthocyanidin A1

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

AIDS082359 [DBID]
AIDS-082359 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 949.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.7±3.0 kJ/mol
Flash Point: 527.8±34.3 °C
Index of Refraction: 1.850
Molar Refractivity: 145.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 10
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.30
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 86.50
Polar Surface Area: 230 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 121.8±3.0 dyne/cm
Molar Volume: 324.8±3.0 cm3

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