ChemSpider 2D Image | Purpuromycin | C26H18O13

Purpuromycin

  • Molecular FormulaC26H18O13
  • Average mass538.413 Da
  • Monoisotopic mass538.074768 Da
  • ChemSpider ID4526895

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

53969-01-0 [RN]
Methyl 4,4',9,10'-tetrahydroxy-7-methoxy-5,8,9'-trioxo-4',5,8,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]chromene]-7'-carboxylate [ACD/IUPAC Name]
Purpuromycin
Spiro[benzo[1,2-b:5,4-c']dipyran-2(3H),2'(3'H)-naphtho[2,3-b]furan]-7-carboxylic acid, 4,5',8',9-tetrahydro-4,4',9',10-tetrahydroxy-7'-methoxy-5',8',9-trioxo-, methyl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3347483/
Hydroxyrubromycin
METHYL 4,4',9,10'-TETRAHYDROXY-7-METHOXY-5,8,9'-TRIOXO-3',4'-DIHYDRO-3H-SPIRO[NAPHTHO[2,3-B]FURAN-2,2'-PYRANO[3,2-G]ISOCHROMENE]-7'-CARBOXYLATE
METHYL 4,4',9,10'-TETRAHYDROXY-7-METHOXY-5,8,9'-TRIOXO-4',5,8,9'-TETRAHYDRO-3H,3'H-SPIRO[NAPHTHO[2,3-B]FURAN-2,2'-PYRANO[3,2-G]ISOCHROMENE]-7'-CARBOXYLATE
Spiro(benzo(1,2-b:5,4-c)-dipyran-2(3H),2'(3'H)-naphtho(2,3-b)furan)-7-carboxylic acid, 4,5',8',9-tetrahydro-4,4',9',10-tetrahydroxy-7'-methoxy-5',8',9-trioxo-, methyl ester

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

BRN 1419445 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 927.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.4±3.0 kJ/mol
Flash Point: 318.5±27.8 °C
Index of Refraction: 1.779
Molar Refractivity: 122.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 57.93
ACD/KOC (pH 5.5): 602.16
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 32.88
Polar Surface Area: 195 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 114.1±5.0 dyne/cm
Molar Volume: 292.8±5.0 cm3

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