ChemSpider 2D Image | (3alpha,11R,13beta)-11-Hydroxy-1,2-didehydrocrinan-3-yl acetate | C18H19NO5

(3α,11R,13β)-11-Hydroxy-1,2-didehydrocrinan-3-yl acetate

  • Molecular FormulaC18H19NO5
  • Average mass329.347 Da
  • Monoisotopic mass329.126312 Da
  • ChemSpider ID23327025

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3α,11R,13β)-11-Hydroxy-1,2-didehydrocrinan-3-yl acetate [ACD/IUPAC Name]
3H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridine-3,12-diol, 4,4a-dihydro-, 3-acetate, (3R,4aS,11bR,12R)- [ACD/Index Name]
Acétate de (3α,11R,13β)-11-hydroxy-1,2-didéhydrocrinan-3-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469438/
yemenine A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 487.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 248.9±28.7 °C
Index of Refraction: 1.677
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 36.25
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.63
ACD/KOC (pH 7.4): 118.88
Polar Surface Area: 68 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 225.0±5.0 cm3

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