ChemSpider 2D Image | (4R,5R,5aS,12bR,13cS,13dR)-1,3,5,8,9,11-hexahydroxy-13d-[(4-hydroxy-2-oxo-2H-pyran-6-yl)methyl]-4-methyl-5a,12b,13c,13d-tetrahydro-4H-naphtho[2,1,8,7-ghij]tetraphene-7,13(5H,6H)-dione | C30H24O11

(4R,5R,5aS,12bR,13cS,13dR)-1,3,5,8,9,11-hexahydroxy-13d-[(4-hydroxy-2-oxo-2H-pyran-6-yl)methyl]-4-methyl-5a,12b,13c,13d-tetrahydro-4H-naphtho[2,1,8,7-ghij]tetraphene-7,13(5H,6H)-dione

  • Molecular FormulaC30H24O11
  • Average mass560.505 Da
  • Monoisotopic mass560.131836 Da
  • ChemSpider ID23263172

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4R,5R,5aS,12bR,13cS,13dR)-1,3,5,8,9,11-Hexahydroxy-13d-[(4-hydroxy-2-oxo-2H-pyran-6-yl)methyl]-4-methyl-5a,12b,13c,13d-tetrahydro-4H-naphtho[2,1,8,7-ghij]tetraphen-7,13(5H,6H)-dion [German] [ACD/IUPAC Name]
(4R,5R,5aS,12bR,13cS,13dR)-1,3,5,8,9,11-hexahydroxy-13d-[(4-hydroxy-2-oxo-2H-pyran-6-yl)methyl]-4-methyl-5a,12b,13c,13d-tetrahydro-4H-naphtho[2,1,8,7-ghij]tetraphene-7,13(5H,6H)-dione [ACD/IUPAC Name]
(4R,5R,5aS,12bR,13cS,13dR)-1,3,5,8,9,11-Hexahydroxy-13d-[(4-hydroxy-2-oxo-2H-pyran-6-yl)méthyl]-4-méthyl-5a,12b,13c,13d-tétrahydro-4H-naphto[2,1,8,7-ghij]tétraphène-7,13(5H,6H)-dione [French] [ACD/IUPAC Name]
4H-dibenzo[def,qr]chrysene-7,13(5H,6H)-dione, 5a,12b,13c,13d-tetrahydro-1,3,5,8,9,11-hexahydroxy-13d-[(4-hydroxy-2-oxo-2H-pyran-6-yl)methyl]-4-methyl-, (4R,5R,5aS,12bR,13cS,13dR)- [ACD/Index Name]
A-74528
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL372196/

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

Density: 1.8±0.1 g/cm3
Boiling Point: 861.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.1±3.0 kJ/mol
Flash Point: 289.2±27.8 °C
Index of Refraction: 1.846
Molar Refractivity: 136.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 12.88
ACD/KOC (pH 5.5): 80.74
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 127.7±5.0 dyne/cm
Molar Volume: 305.7±5.0 cm3

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