ChemSpider 2D Image | (1S,4S,6R,7R,8R,17R,18S,20R,21S)-4,6,7,11,12,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1~7,10~.0~4,8~.0~9,14~]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoat e | C26H24O18

(1S,4S,6R,7R,8R,17R,18S,20R,21S)-4,6,7,11,12,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoat e

  • Molecular FormulaC26H24O18
  • Average mass624.458 Da
  • Monoisotopic mass624.096252 Da
  • ChemSpider ID8969296

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4S,6R,7R,8R,17R,18S,20R,21S)-4,6,7,11,12,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoat 
e [ACD/IUPAC Name]
(1S,4S,6R,7R,8R,17R,18S,20R,21S)-4,6,7,11,12,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (1S,4S,6R,7R,8R,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxyméthyl)-3,15-dioxo-2,16,19,22-tétraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trién-1 8-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,3aS,6S,7R,9S,10R,16bR,18S)-2,3,3a,4,6,7,9,10,12,16b-decahydro-1,2,3a,14,15,18-hexahydroxy-7-(hydroxymethyl)-4,12-dioxo-1,16-epoxy-6,10-methano-1H-benzo[i]cyclop enta[k][1,4,7]trioxacyclotridecin-9-yl ester [ACD/Index Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1143.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 176.7±3.0 kJ/mol
Flash Point: 379.7±27.8 °C
Index of Refraction: 1.844
Molar Refractivity: 132.4±0.4 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.55
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.52
Polar Surface Area: 300 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 168.8±5.0 dyne/cm
Molar Volume: 297.8±5.0 cm3

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