ChemSpider 2D Image | corilagin | C27H22O18

corilagin

  • Molecular FormulaC27H22O18
  • Average mass634.453 Da
  • Monoisotopic mass634.080627 Da
  • ChemSpider ID58804946

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,19R,21S,22S,23S)-6,7,8,11,12,13,22,23-Octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(1R,19R,21S,22S,23S)-6,7,8,11,12,13,22,23-Octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
23094-69-1 [RN]
3,4,5-Trihydroxybenzoate de (1R,19R,21S,22S,23S)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatétracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaén-21-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (8R,10S,11S,12R,19S)-5,7,8,11,12,14-hexahydro-1,2,3,11,16,17,18,19-octahydroxy-5,14-dioxo-8,12-methano-10H-dibenzo[j,l][1,4,8]trioxacyclotetradecin-10-yl ester [ACD/Index Name]
corilagin
(1R,19R,21S,22S,23S)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0¹?,¹?]tricosa-4(9),5,7,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate
MFCD00238565

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1280.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 200.8±3.0 kJ/mol
Flash Point: 418.8±27.8 °C
Index of Refraction: 1.881
Molar Refractivity: 137.8±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.15
ACD/KOC (pH 5.5): 112.10
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 56.78
Polar Surface Area: 311 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 183.8±5.0 dyne/cm
Molar Volume: 300.7±5.0 cm3

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