ChemSpider 2D Image | 5,5'-{[(1R,2E,6S,10E,11aS,13S,14aR)-6-Methyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecine-1,13-diyl]bis(oxy)}bis(5-oxopentanoic acid) | C26H36O10

5,5'-{[(1R,2E,6S,10E,11aS,13S,14aR)-6-Methyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecine-1,13-diyl]bis(oxy)}bis(5-oxopentanoic acid)

  • Molecular FormulaC26H36O10
  • Average mass508.558 Da
  • Monoisotopic mass508.230835 Da
  • ChemSpider ID8943254

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

5,5'-{[(1R,2E,6S,10E,11aS,13S,14aR)-6-Methyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-1,13-diyl]bis(oxy)}bis(5-oxopentansäure) [German] [ACD/IUPAC Name]
5,5'-{[(1R,2E,6S,10E,11aS,13S,14aR)-6-Methyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecine-1,13-diyl]bis(oxy)}bis(5-oxopentanoic acid) [ACD/IUPAC Name]
Acide 5,5'-{[(1R,2E,6S,10E,11aS,13S,14aR)-6-méthyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-décahydro-4H-cyclopenta[f]oxacyclotridécine-1,13-diyl]bis(oxy)}bis(5-oxopentanoïque) [French] [ACD/IUPAC Name]
Pentanedioic acid, 1,1'-[(1R,2E,6S,10E,11aS,13S,14aR)-1,6,7,8,9,11a,12,13,14,14a-decahydro-6-methyl-4-oxo-4H-cyclopent[f]oxacyclotridecin-1,13-diyl] ester [ACD/Index Name]
brefeldin A 4,7-O-diglutarate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL432638/
Pentanedioic acid mono-[(5E,13E)-(2S,3aR,4R,9S,14aS)-2-(4-carboxy-butyryloxy)-9-methyl-7-oxo-2,3,3a,4,7,9,10,11,12,14a-decahydro-1H-8-oxa-cyclopentacyclotridecen-4-yl] ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 729.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 116.0±6.0 kJ/mol
Flash Point: 240.0±26.4 °C
Index of Refraction: 1.542
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 2.29
ACD/KOC (pH 5.5): 18.19
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 403.6±5.0 cm3

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