ChemSpider 2D Image | (1S,2S,16E)-16-Ethylidene-2-(hydroxymethyl)-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.0~3,11~.0~5,10~]octadeca-3(11),5,7,9-tetraene | C21H27N2O3

(1S,2S,16E)-16-Ethylidene-2-(hydroxymethyl)-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene

  • Molecular FormulaC21H27N2O3
  • Average mass355.450 Da
  • Monoisotopic mass355.201630 Da
  • ChemSpider ID76963383

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S,16E)-16-Ethyliden-2-(hydroxymethyl)-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraen [German] [ACD/IUPAC Name]
(1S,2S,16E)-16-Ethylidene-2-(hydroxymethyl)-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene [ACD/IUPAC Name]
(1S,2S,16E)-16-Éthylidène-2-(hydroxyméthyl)-2-(méthoxycarbonyl)-4-aza-14-azoniatétracyclo[12.2.2.03,11.05,10]octadéca-3(11),5,7,9-tétraène [French] [ACD/IUPAC Name]
2H-3,6-Ethanoazonino[5,4-b]indole-7-carboxylic acid, 5-ethylidene-1,4,5,6,7,8-hexahydro-7-(hydroxymethyl)-, methyl ester, conjugate monoacid, (5E,6S,7S)- [ACD/Index Name]
(5E,6S,7S)-5-ethylidene-7-(hydroxymethyl)-7-(methoxycarbonyl)-1,2,3,4,5,6,7,8-octahydro-3,6-ethanoazonino[5,4-b]indol-3-ium
Stemmadenine

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

Density:
Boiling Point: 518.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.97
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 45.12
ACD/KOC (pH 7.4): 383.63
Polar Surface Area: 67 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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