ChemSpider 2D Image | (1R,3Z,9Z,18R,19S,21R,22R)-3,6,7,8,13-Pentahydroxy-11,12,16-trioxo-21-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-2,17,20-trioxatetracyclo[16.3.1.0~4,9~.0~10,15~]docosa-3,5,7,9,13-pentaene-19,22-diyl bis(3 ,4,5-trihydroxybenzoate) | C41H30O26

(1R,3Z,9Z,18R,19S,21R,22R)-3,6,7,8,13-Pentahydroxy-11,12,16-trioxo-21-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-3,5,7,9,13-pentaene-19,22-diyl bis(3 ,4,5-trihydroxybenzoate)

  • Molecular FormulaC41H30O26
  • Average mass938.661 Da
  • Monoisotopic mass938.102539 Da
  • ChemSpider ID10145846

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,3Z,9Z,18R,19S,21R,22R)-3,6,7,8,13-Pentahydroxy-11,12,16-trioxo-21-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-3,5,7,9,13-pentaen-19,22-diyl-bis(3, 4,5-trihydroxybenzoat) [German] [ACD/IUPAC Name]
(1R,3Z,9Z,18R,19S,21R,22R)-3,6,7,8,13-Pentahydroxy-11,12,16-trioxo-21-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-3,5,7,9,13-pentaene-19,22-diyl bis(3 ,4,5-trihydroxybenzoate) [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (7R,8S,10R,11R,13Z,17aZ,18R)-1,2,4a,5,7,8,10,11-octahydro-3,13,15,16,17-pentahydroxy-1,2,5-trioxo-10-[[(3,4,5-trihydroxybenzoyl)oxy]methyl]-7,11-methanodibenzo[i,k][1, 4,7]trioxacyclotridecin-8,18-diyl ester [ACD/Index Name]
Bis(3,4,5-trihydroxybenzoate) de (1R,3Z,9Z,18R,19S,21R,22R)-3,6,7,8,13-pentahydroxy-11,12,16-trioxo-21-{[(3,4,5-trihydroxybenzoyl)oxy]méthyl}-2,17,20-trioxatétracyclo[16.3.1.04,9.010,15]docosa-3,5 
,7,9,13-pentaène-19,22-diyle [French] [ACD/IUPAC Name]
Terchebin

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1201.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 186.7±3.0 kJ/mol
Flash Point: 363.6±27.8 °C
Index of Refraction: 1.880
Molar Refractivity: 204.7±0.4 cm3
#H bond acceptors: 26
#H bond donors: 14
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 22.78
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 441 Å2
Polarizability: 81.1±0.5 10-24cm3
Surface Tension: 175.2±5.0 dyne/cm
Molar Volume: 446.9±5.0 cm3

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