ChemSpider 2D Image | (1R,2R,3S,5R,8beta)-3-(Dimethylamino)-17-(7-isoquinolinyl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10,16-triene-1,2-diol | C30H34N2O3

(1R,2R,3S,5R,8β)-3-(Dimethylamino)-17-(7-isoquinolinyl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10,16-triene-1,2-diol

  • Molecular FormulaC30H34N2O3
  • Average mass470.603 Da
  • Monoisotopic mass470.256958 Da
  • ChemSpider ID34521367

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2R,3S,5R,8β)-3-(Dimethylamino)-17-(7-isochinolinyl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10,16-trien-1,2-diol [German] [ACD/IUPAC Name]
(1R,2R,3S,5R,8β)-3-(Diméthylamino)-17-(7-isoquinoléinyl)-5,8-époxy-9,19-cyclo-9,10-sécoandrosta-9(11),10,16-triène-1,2-diol [French] [ACD/IUPAC Name]
(1R,2R,3S,5R,8β)-3-(Dimethylamino)-17-(7-isoquinolinyl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10,16-triene-1,2-diol [ACD/IUPAC Name]
10a,12a-Epoxybenzo[4,5]cyclohept[1,2-e]indene-7,8-diol, 9-(dimethylamino)-1,3a,4,7,8,9,10,11,12,12b-decahydro-3-(7-isoquinolinyl)-3a-methyl-, (3aS,7R,8R,9S,10aR,12aS,12bR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.3±32.9 °C
Index of Refraction: 1.699
Molar Refractivity: 136.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.30
Polar Surface Area: 66 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 354.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement