ChemSpider 2D Image | (14R,15S,19S)-14-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0~5,18~.0~6, 11~]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione | C34H24O22

(14R,15S,19S)-14-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06, 11]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione

  • Molecular FormulaC34H24O22
  • Average mass784.541 Da
  • Monoisotopic mass784.075928 Da
  • ChemSpider ID10216693

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(14R,15S,19S)-14-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06, 11]nonadeca-1(18),2,4,6,8,10-hexaen-12,17-dion [German] [ACD/IUPAC Name]
(14R,15S,19S)-14-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06, 11]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione [ACD/IUPAC Name]
(14R,15S,19S)-14-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tétrahydro-7H-dibenzo[g,i][1,5]dioxacycloundécin-7-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatétracyclo[13.3.1.05,18.06, 11]nonadéca-1(18),2,4,6,8,10-hexaène-12,17-dione [French] [ACD/IUPAC Name]
4,7-Methanodibenzo[f,h][1,4]dioxecin-5,10-dione, 7,8-dihydro-1,2,3,12,13,14,15-heptahydroxy-8-[(7R,8R)-5,8,9,11-tetrahydro-1,2,3,8,13,14,15-heptahydroxy-5,11-dioxo-7H-dibenzo[g,i][1,5]dioxacycloundeci n-7-yl]-, (7S,8R,15S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL488110/

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1599.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 261.9±3.0 kJ/mol
Flash Point: 493.7±27.8 °C
Index of Refraction: 1.854
Molar Refractivity: 173.4±0.3 cm3
#H bond acceptors: 22
#H bond donors: 14
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.21
ACD/KOC (pH 5.5): 61.18
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.22
Polar Surface Area: 388 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 142.6±3.0 dyne/cm
Molar Volume: 386.9±3.0 cm3

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