ChemSpider 2D Image | 4a,8,12b-Trihydroxy-3-methyl-9-{6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]tetrahydro-2H-pyran-2-yl}-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-3,4,4a,12b-tetrahydro-1,7,12(2H)-t etraphenetrione | C37H38O13

4a,8,12b-Trihydroxy-3-methyl-9-{6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]tetrahydro-2H-pyran-2-yl}-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-3,4,4a,12b-tetrahydro-1,7,12(2H)-t etraphenetrione

  • Molecular FormulaC37H38O13
  • Average mass690.690 Da
  • Monoisotopic mass690.231262 Da
  • ChemSpider ID28566880

More details:

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

4a,8,12b-Trihydroxy-3-methyl-9-{6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]tetrahydro-2H-pyran-2-yl}-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-3,4,4a,12b-tetrahydro-1,7,12(2H)-t etraphenetrione [ACD/IUPAC Name]
4a,8,12b-Trihydroxy-3-méthyl-9-{6-méthyl-5-[(6-méthyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]tétrahydro-2H-pyran-2-yl}-3-[(6-méthyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-3,4,4a,12b-tétrahydro-1,7,12(2H)-t étraphènetrione [French] [ACD/IUPAC Name]
4a,8,12b-Trihydroxy-3-methyl-9-{6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]tetrahydro-2H-pyran-2-yl}-3-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-3,4,4a,12b-tetrahydro-1,7,12(2H)-t etraphentrion [German] [ACD/IUPAC Name]
Benz[a]anthracene-1,7,12(2H)-trione, 3-[(5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)oxy]-9-[5-[(5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-3,4,4a,12b-tetrahydro-4a,8 ,12b-trihydroxy-3-methyl- [ACD/Index Name]
(3R,4AR,12BS)-4A,8,12B-TRIHYDROXY-3-METHYL-9-[(5S,6R)-6-METHYL-5-{[(2R,6S)-6-METHYL-5-OXO-5,6-DIHYDRO-2H-PYRAN-2-YL]OXY}TETRAHYDRO-2H-PYRAN-2-YL]-3-{[(2S,6S)-6-METHYL-5-OXO-5,6-DIHYDRO-2H-PYRAN-2-YL]OXY}-3,4,4A,12B-TETRAHYDROTETRAPHENE-1,7,12(2H)-TRIONE
1799-75-3 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 903.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.7±3.0 kJ/mol
Flash Point: 284.3±27.8 °C
Index of Refraction: 1.660
Molar Refractivity: 171.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 40.87
ACD/KOC (pH 5.5): 462.58
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 25.52
Polar Surface Area: 192 Å2
Polarizability: 67.8±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 463.1±5.0 cm3

Click to predict properties on the Chemicalize site


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