ChemSpider 2D Image | 2-({(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-Heptahydroxy-3,16-dioxo-21-[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.0~4,9~.0~10,15~]tricosa-4,6,8,10,12,14-hexaen-13-yl}oxy)-3,4,5-trih ydroxybenzoic acid | C34H26O23

2-({(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-Heptahydroxy-3,16-dioxo-21-[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-yl}oxy)-3,4,5-trih ydroxybenzoic acid

  • Molecular FormulaC34H26O23
  • Average mass802.556 Da
  • Monoisotopic mass802.086487 Da
  • ChemSpider ID25035822

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-({(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-Heptahydroxy-3,16-dioxo-21-[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-yl}oxy)-3,4,5-trih ydroxybenzoesäure [German] [ACD/IUPAC Name]
2-({(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-Heptahydroxy-3,16-dioxo-21-[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-13-yl}oxy)-3,4,5-trih ydroxybenzoic acid [ACD/IUPAC Name]
Acide 2-({(1S,19R,21S,22R,23R)-6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatétracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaén-13-yl}oxy)-3,4, 5-trihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(8R,10S,11R,12S,19R)-5,7,8,11,12,14-hexahydro-1,2,11,16,17,18,19-heptahydroxy-5,14-dioxo-10-[(3,4,5-trihydroxybenzoyl)oxy]-8,12-methano-10H-dibenzo[j,l][1,4,8]trioxacyclotetradecin-3 -yl]oxy]-3,4,5-trihydroxy- [ACD/Index Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1396.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 222.2±3.0 kJ/mol
Flash Point: 434.8±27.8 °C
Index of Refraction: 1.923
Molar Refractivity: 173.6±0.4 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 398 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 206.7±5.0 dyne/cm
Molar Volume: 366.7±5.0 cm3

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