ChemSpider 2D Image | (5R,13R)-5,13-Bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-7-oxo-4,12,14-trioxapentacyclo[11.7.1.0~2,11~.0~3,8~.0~15,20~]henicosa-2,8,10,15,17,19-hexaen-17-yl beta-D-glucopyranoside | C36H32O16

(5R,13R)-5,13-Bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-7-oxo-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-17-yl β-D-glucopyranoside

  • Molecular FormulaC36H32O16
  • Average mass720.630 Da
  • Monoisotopic mass720.169006 Da
  • ChemSpider ID76962671

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(5R,13R)-5,13-Bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-7-oxo-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-17-yl β-D-glucopyranoside [ACD/IUPAC Name]
(5R,13R)-5,13-Bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-7-oxo-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaen-17-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
8,14-Methano-4H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalen-4-one, 2,8-bis(3,4-dihydroxyphenyl)-11-(β-D-glucopyranosyloxy)-2,3-dihydro-5,13-dihydroxy-, (2R,8R)- [ACD/Index Name]
β-D-Glucopyranoside de (5R,13R)-5,13-bis(3,4-dihydroxyphényl)-9,19-dihydroxy-7-oxo-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]hénicosa-2,8,10,15,17,19-hexaén-17-yle [French] [ACD/IUPAC Name]
176739-79-0 [RN]
Diinsininol

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1026.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.1±3.0 kJ/mol
Flash Point: 326.6±27.8 °C
Index of Refraction: 1.773
Molar Refractivity: 174.0±0.3 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.61
ACD/KOC (pH 5.5): 188.51
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.78
ACD/KOC (pH 7.4): 173.76
Polar Surface Area: 266 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 102.1±3.0 dyne/cm
Molar Volume: 417.5±3.0 cm3

Click to predict properties on the Chemicalize site


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