ChemSpider 2D Image | (2R,2'R)-2,2'-{[(1S,2R)-1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-diyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphenyl)propanoic acid] | C36H30O16

(2R,2'R)-2,2'-{[(1S,2R)-1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-diyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphenyl)propanoic acid]

  • Molecular FormulaC36H30O16
  • Average mass718.614 Da
  • Monoisotopic mass718.153381 Da
  • ChemSpider ID414560

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,2'R)-2,2'-{[(1S,2R)-1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-diyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphenyl)propanoic acid] [ACD/IUPAC Name]
(2R,2'R)-2,2'-{[(1S,2R)-1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalin-2,3-diyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphenyl)propansäure] [German] [ACD/IUPAC Name]
2,3-Naphthalenedicarboxylic acid, 1-(3,4-dihydroxyphenyl)-1,2-dihydro-6,7-dihydroxy-, bis[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (1S,2R)- [ACD/Index Name]
Acide (2R,2'R)-2,2'-{[(1S,2R)-1-(3,4-dihydroxyphényl)-6,7-dihydroxy-1,2-dihydronaphtalène-2,3-diyl]bis(carbonyloxy)}bis[3-(3,4-dihydroxyphényl)propanoïque] [French] [ACD/IUPAC Name]
(1S,2R)-1-(3,4-Dihydroxy-phenyl)-6,7-dihydroxy-1,2-dihydro-naphthalene-2,3-dicarboxylic acid bis-[(R)-1-carboxy-2-(3,4-dihydroxy-phenyl)-ethyl] ester
(2R)-2-(3-{[(1R)-2-(3,4-Dihydroxyphenyl)-1-carboxyethyl]oxycarbonyl}(4S,3R)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy(2-3,4-dihydronaphthylcarbonyloxy))-3-(3,4-dihydroxyphenyl)propanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL353926/

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

AIDS072204 [DBID]
AIDS-072204 [DBID]
AIDS072205 [DBID]
AIDS-072205 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1075.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.2±3.0 kJ/mol
Flash Point: 339.8±27.8 °C
Index of Refraction: 1.742
Molar Refractivity: 174.6±0.3 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.44
ACD/LogD (pH 5.5): -2.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 289 Å2
Polarizability: 69.2±0.5 10-24cm3
Surface Tension: 100.6±3.0 dyne/cm
Molar Volume: 431.8±3.0 cm3

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