ChemSpider 2D Image | (1S,2'S,4'S,8a''R)-2',5'',6,7-Tetramethoxy-1''-methyl-2,2'',3,3'',4,8'',8a'',9-octahydro-1''H-dispiro[beta-carboline-1,1'-cyclohexane-4',7''-cyclopenta[ij]isoquinolin]-6''-ol | C31H39N3O5

(1S,2'S,4'S,8a''R)-2',5'',6,7-Tetramethoxy-1''-methyl-2,2'',3,3'',4,8'',8a'',9-octahydro-1''H-dispiro[β-carboline-1,1'-cyclohexane-4',7''-cyclopenta[ij]isoquinolin]-6''-ol

  • Molecular FormulaC31H39N3O5
  • Average mass533.659 Da
  • Monoisotopic mass533.289001 Da
  • ChemSpider ID58841601

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2'S,4'S,8a''R)-2',5'',6,7-Tetramethoxy-1''-methyl-2,2'',3,3'',4,8'',8a'',9-octahydro-1''H-dispiro[β-carboline-1,1'-cyclohexane-4',7''-cyclopenta[ij]isoquinolin]-6''-ol [ACD/IUPAC Name]
Dispiro[cyclopent[ij]isoquinoline-7(1H),1'-cyclohexane-4',1''-[1H]pyrido[3,4-b]indol]-6-ol, 2,2'',3,3'',4'',8,8a,9''-octahydro-3',5,6'',7''-tetramethoxy-1-methyl-, (3'S,4'S,7S,8aR)- [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: 698.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 376.4±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.39
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 20.34
Polar Surface Area: 88 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 398.1±5.0 cm3

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