ChemSpider 2D Image | 9-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,8-dihydroxy-3-methyl-7,12-tetraphenedione (non-preferred name) | C31H28O9

9-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,8-dihydroxy-3-methyl-7,12-tetraphenedione (non-preferred name)

  • Molecular FormulaC31H28O9
  • Average mass544.549 Da
  • Monoisotopic mass544.173340 Da
  • ChemSpider ID35516828

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

9-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,8-dihydroxy-3-methyl-7,12-tetraphendion (non-preferred name) [German] [ACD/IUPAC Name]
9-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,8-dihydroxy-3-methyl-7,12-tetraphenedione (non-preferred name) [ACD/IUPAC Name]
9-[(2S,4aS,5aR,7R,9R,9aR,10aR)-2,9-Diméthyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-1,8-dihydroxy-3-méthyl-7,12-tétraphènedione (non-preferred name) [French] [ACD/IUPAC Name]
Marangucycline B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 742.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 245.8±26.4 °C
Index of Refraction: 1.641
Molar Refractivity: 141.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2414.15
ACD/KOC (pH 5.5): 8591.43
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 121.93
ACD/KOC (pH 7.4): 433.94
Polar Surface Area: 129 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 392.1±3.0 cm3

Click to predict properties on the Chemicalize site


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