ChemSpider 2D Image | (1S,2S)-2-(Acetoxymethyl)-16-ethyl-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.0~3,11~.0~5,10~]octadeca-3(11),5,7,9,15-pentaene | C23H29N2O4

(1S,2S)-2-(Acetoxymethyl)-16-ethyl-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9,15-pentaene

  • Molecular FormulaC23H29N2O4
  • Average mass397.487 Da
  • Monoisotopic mass397.212189 Da
  • ChemSpider ID128920836
  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1S,2S)-2-(Acetoxymethyl)-16-ethyl-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9,15-pentaen [German] [ACD/IUPAC Name]
(1S,2S)-2-(Acetoxymethyl)-16-ethyl-2-(methoxycarbonyl)-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9,15-pentaene [ACD/IUPAC Name]
(1S,2S)-2-(Acétoxyméthyl)-16-éthyl-2-(méthoxycarbonyl)-4-aza-14-azoniatétracyclo[12.2.2.03,11.05,10]octadéca-3(11),5,7,9,15-pentaène [French] [ACD/IUPAC Name]
2H-3,6-Ethanoazonino[5,4-b]indole-7-carboxylic acid, 7-[(acetyloxy)methyl]-5-ethyl-1,6,7,8-tetrahydro-, methyl ester, conjugate monoacid, (6S,7S)- [ACD/Index Name]

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

Density:
Boiling Point: 540.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 82.42
ACD/KOC (pH 5.5): 395.78
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 908.82
ACD/KOC (pH 7.4): 4364.15
Polar Surface Area: 73 Å2
Polarizability:
Surface Tension:
Molar Volume:

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