ChemSpider 2D Image | Methyl (2R,4'S)-4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-4,4',9,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]chromene]-7'-carboxylate | C26H18O13

Methyl (2R,4'S)-4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-4,4',9,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]chromene]-7'-carboxylate

  • Molecular FormulaC26H18O13
  • Average mass538.413 Da
  • Monoisotopic mass538.074768 Da
  • ChemSpider ID78443163

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Methyl (2R,4'S)-4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-4,4',9,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]chromene]-7'-carboxylate [ACD/IUPAC Name]
Spiro[benzo[1,2-b:5,4-c']dipyran-2(3H),2'(3'H)-naphtho[2,3-b]furan]-7-carboxylic acid, 4,4',9,9'-tetrahydro-4,5',8',10-tetrahydroxy-7'-methoxy-4',9,9'-trioxo-, methyl ester, (2R,4S)- [ACD/Index Name]
Purpuromycin

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

Density: 1.8±0.1 g/cm3
Boiling Point: 921.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.3±3.0 kJ/mol
Flash Point: 316.2±27.8 °C
Index of Refraction: 1.776
Molar Refractivity: 122.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 54.93
ACD/KOC (pH 5.5): 605.99
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 13.66
ACD/KOC (pH 7.4): 150.67
Polar Surface Area: 195 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 112.7±5.0 dyne/cm
Molar Volume: 293.1±5.0 cm3

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