ChemSpider 2D Image | (1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-Octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0~4,9~.0~10,15~]docosa-4,6,8,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate | C26H20O18

(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-Octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC26H20O18
  • Average mass620.426 Da
  • Monoisotopic mass620.064941 Da
  • ChemSpider ID17216346
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-Octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-Octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-20-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatétracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaén-20-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (7R,9S,10S,11S,18S)-5,10,11,13-tetrahydro-1,2,3,10,15,16,17,18-octahydroxy-5,13-dioxo-7,11-methano-9H-dibenzo[i,k][1,3,7]trioxacyclotridecin-9-yl ester [ACD/Index Name]
(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.2±0.1 g/cm3
Boiling Point: 1297.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 203.8±3.0 kJ/mol
Flash Point: 426.3±27.8 °C
Index of Refraction: 1.907
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.65
ACD/KOC (pH 5.5): 162.49
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.08
ACD/KOC (pH 7.4): 76.64
Polar Surface Area: 311 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 197.4±5.0 dyne/cm
Molar Volume: 284.7±5.0 cm3

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