ChemSpider 2D Image | (7beta,16xi,19E)-1,2-Didehydro-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate | C21H22N2O2

(7β,16ξ,19E)-1,2-Didehydro-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID107562752

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(7β,16ξ,19E)-1,2-Didehydro-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate [ACD/IUPAC Name]
(7β,16ξ,19E)-1,2-Didehydro-2,7-dihydro-7,17-cyclosarpagan-17-yl-acetat [German] [ACD/IUPAC Name]
7,17-Cyclosarpagan-17-ol, 1,2-didehydro-2,7-dihydro-, acetate (ester), (7β,16ξ)- [ACD/Index Name]
Acétate de (7β,16ξ,19E)-1,2-didéhydro-2,7-dihydro-7,17-cyclosarpagan-17-yle [French] [ACD/IUPAC Name]
[(1R,10S,12R,13E,16S)-13-Ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 471.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.2±28.7 °C
Index of Refraction: 1.782
Molar Refractivity: 93.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 10.24
ACD/KOC (pH 5.5): 138.29
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.35
ACD/KOC (pH 7.4): 369.43
Polar Surface Area: 42 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 222.4±7.0 cm3

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