ChemSpider 2D Image | 2-(Benzyloxy)-1-[(11R,12R,13S)-3,15-dibenzyl-13-ethyl-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.0~2,10~.0~4,9~]hexadeca-2(10),4,6,8-tetraen-13-yl]ethanol | C40H44N2O3

2-(Benzyloxy)-1-[(11R,12R,13S)-3,15-dibenzyl-13-ethyl-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]ethanol

  • Molecular FormulaC40H44N2O3
  • Average mass600.789 Da
  • Monoisotopic mass600.335205 Da
  • ChemSpider ID74168757

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

1,5-Methano-1H-azocino[3,4-b]indole-4,6-dimethanol, 4-ethyl-2,3,4,5,6,11-hexahydro-α4-[(phenylmethoxy)methyl]-2,11-bis(phenylmethyl)-, (4S,5R,6R)- [ACD/Index Name]
2-(Benzyloxy)-1-[(11R,12R,13S)-3,15-dibenzyl-13-ethyl-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]ethanol [German] [ACD/IUPAC Name]
2-(Benzyloxy)-1-[(11R,12R,13S)-3,15-dibenzyl-13-ethyl-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]ethanol [ACD/IUPAC Name]
2-(Benzyloxy)-1-[(11R,12R,13S)-3,15-dibenzyl-13-éthyl-11-(hydroxyméthyl)-3,15-diazatétracyclo[10.3.1.02,10.04,9]hexadéca-2(10),4,6,8-tétraén-13-yl]éthanol [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 755.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 410.4±32.9 °C
Index of Refraction: 1.637
Molar Refractivity: 180.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 598.04
ACD/KOC (pH 5.5): 739.09
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 30291.04
ACD/KOC (pH 7.4): 37435.18
Polar Surface Area: 58 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 502.8±7.0 cm3

Click to predict properties on the Chemicalize site


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