Found 24 results

Search term: MF = 'C_{31}H_{32}O_{12}'
ChemSpider 2D Image | (2'S,3'R,4a'R,5S,6R,7S,9'R,9a'R)-2',3',5,5',6,7,8',9-Octahydroxy-7'-methoxy-2',7-dimethyl-2',3',4',4a',5,6,7,8,9',9a'-decahydro-2,9'-bianthracene-1,4,10'(1'H)-trione | C31H32O12

(2'S,3'R,4a'R,5S,6R,7S,9'R,9a'R)-2',3',5,5',6,7,8',9-Octahydroxy-7'-methoxy-2',7-dimethyl-2',3',4',4a',5,6,7,8,9',9a'-decahydro-2,9'-bianthracene-1,4,10'(1'H)-trione

  • Molecular FormulaC31H32O12
  • Average mass596.579 Da
  • Monoisotopic mass596.189392 Da
  • ChemSpider ID58196611

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2'S,3'R,4a'R,5S,6R,7S,9'R,9a'R)-2',3',5,5',6,7,8',9-Octahydroxy-7'-methoxy-2',7-dimethyl-2',3',4',4a',5,6,7,8,9',9a'-decahydro-2,9'-bianthracen-1,4,10'(1'H)-trion [German] [ACD/IUPAC Name]
(2'S,3'R,4a'R,5S,6R,7S,9'R,9a'R)-2',3',5,5',6,7,8',9-Octahydroxy-7'-methoxy-2',7-dimethyl-2',3',4',4a',5,6,7,8,9',9a'-decahydro-2,9'-bianthracene-1,4,10'(1'H)-trione [ACD/IUPAC Name]
(2'S,3'R,4a'R,5S,6R,7S,9'R,9a'R)-2',3',5,5',6,7,8',9-Octahydroxy-7'-méthoxy-2',7-diméthyl-2',3',4',4a',5,6,7,8,9',9a'-décahydro-2,9'-bianthracène-1,4,10'(1'H)-trione [French] [ACD/IUPAC Name]
[2,9'-Bianthracene]-1,4,10'(1'H)-trione, 2',3',4',4'a,5,6,7,8,9',9'a-decahydro-2',3',5,5',6,7,8',9-octahydroxy-7'-methoxy-2',7-dimethyl-, (2'S,3'R,4a'R,5S,6R,7S,9'R,9a'R)- [ACD/Index Name]
Nigrodiquinone A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 858.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.8±3.0 kJ/mol
Flash Point: 281.1±27.8 °C
Index of Refraction: 1.733
Molar Refractivity: 146.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.33
ACD/KOC (pH 5.5): 471.77
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 59.52
Polar Surface Area: 222 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 94.2±3.0 dyne/cm
Molar Volume: 366.8±3.0 cm3

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