ChemSpider 2D Image | (1R,2R,3S,5R,8beta,17beta)-3-(Dimethylamino)-17-(7-isoquinolinyl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol | C30H36N2O3

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

  • Molecular FormulaC30H36N2O3
  • Average mass472.618 Da
  • Monoisotopic mass472.272583 Da
  • ChemSpider ID28283308

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 699.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 376.6±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 137.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 9.43
ACD/KOC (pH 7.4): 77.46
Polar Surface Area: 66 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 362.0±5.0 cm3

Click to predict properties on the Chemicalize site


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