ChemSpider 2D Image | (1'beta)-7',10,11-Trimethoxyemetan-6'-ol | C28H38N2O4

(1'β)-7',10,11-Trimethoxyemetan-6'-ol

  • Molecular FormulaC28H38N2O4
  • Average mass466.612 Da
  • Monoisotopic mass466.283173 Da
  • ChemSpider ID23326739

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1'β)-7',10,11-Trimethoxyemetan-6'-ol [ACD/IUPAC Name]
(1'β)-7',10,11-Trimethoxyemetan-6'-ol [German] [ACD/IUPAC Name]
(1'β)-7',10,11-Triméthoxyémétan-6'-ol [French] [ACD/IUPAC Name]
6-Isoquinolinol, 1-[[(2S,3R,11bS)-3-ethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydro-7-methoxy-, (1S)- [ACD/Index Name]
(1S)-1-{[(2S,4S,5R)-5-ethyl-12,13-dimethoxy-7-azatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl]methyl}-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
(1S)-1-{[(2S,4S,5R)-5-ethyl-12,13-dimethoxy-7-azatricyclo[8.4.0.02,7]tetradeca-1(14),10,12-trien-4-yl]methyl}-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
5884-45-7 [RN]
Emetan-6'-ol, 7',10,11-trimethoxy-, (1'β)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486005/
isocephaeline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 325.1±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 12.67
Polar Surface Area: 63 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 383.2±5.0 cm3

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