ChemSpider 2D Image | raucaffrinoline | C21H24N2O3


  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID26332998
  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1R,10S,12S,13R,14S,16S,18R)-13-(Hydroxymethyl)-14-methyl-8,15-diazahexacyclo[,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate [ACD/IUPAC Name]
(1R,10S,12S,13R,14S,16S,18R)-13-(Hydroxymethyl)-14-methyl-8,15-diazahexacyclo[,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl-acetat [German] [ACD/IUPAC Name]
6H-6,10:11,12a-Dimethanoindolo[3,2-b]quinolizine-9-methanol, 13-(acetyloxy)-8,9,10,11,11a,12-hexahydro-8-methyl-, (6S,8S,9R,10S,11aS,12aR,13R)- [ACD/Index Name]
Acétate de (1R,10S,12S,13R,14S,16S,18R)-13-(hydroxyméthyl)-14-méthyl-8,15-diazahexacyclo[,9.02,7.010,15.012,17]nonadéca-2,4,6,8-tétraén-18-yle [French] [ACD/IUPAC Name]
(17R,20α,21β)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18-norajmalan-17-yl acetate
(6S,8S,9R,10S,11aS,12aR)-9-(hydroxymethyl)-8-methyl-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate
36285-11-7 [RN]
  • Miscellaneous
    • Chemical Class:

      An indole alkaloid having a ajmalan-type skeleton and characterised by a 17<stereo>alpha</stereo>-acetoxy group, a 21<stereo>beta</stereo>-methyl group, loss of the 1-methyl group with associated unsa turation at N(1)<bond>2</bond>C(2), and a 20<stereo>alpha</stereo>-hydroxymethyl group in place of the 20<stereo>beta</stereo>-ethyl side-chain. ChEBI CHEBI:63167

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

Density: 1.6±0.1 g/cm3
Boiling Point: 486.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.9±28.7 °C
Index of Refraction: 1.805
Molar Refractivity: 94.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 41.69
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.02
ACD/KOC (pH 7.4): 152.95
Polar Surface Area: 62 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 219.6±7.0 cm3

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