ChemSpider 2D Image | (1S,2S,16E)-2-(Acetoxymethyl)-16-ethylidene-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.0~3,11~.0~5,10~]octadeca-3(11),5,7,9-tetraene | C23H29N2O4

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

  • Molecular FormulaC23H29N2O4
  • Average mass397.487 Da
  • Monoisotopic mass397.212189 Da
  • ChemSpider ID76963382

  • 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)-2-(Acetoxymethyl)-16-ethyliden-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)-2-(Acetoxymethyl)-16-ethylidene-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)-2-(Acétoxyméthyl)-16-éthylidène-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, 7-[(acetyloxy)methyl]-5-ethylidene-1,4,5,6,7,8-hexahydro-, methyl ester, conjugate monoacid, (5E,6S,7S)- [ACD/Index Name]
O-acetylstemmadenine
stemmadenine acetate

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

Density:
Boiling Point: 528.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 25.98
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 192.70
ACD/KOC (pH 7.4): 1152.95
Polar Surface Area: 73 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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