ChemSpider 2D Image | (3beta,11S,19alpha)-3,7-Dimethoxy-1,2-didehydrocrinan-11-ol | C18H21NO5

(3β,11S,19α)-3,7-Dimethoxy-1,2-didehydrocrinan-11-ol

  • Molecular FormulaC18H21NO5
  • Average mass331.363 Da
  • Monoisotopic mass331.141968 Da
  • ChemSpider ID67031166
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3β,11S,19α)-3,7-Dimethoxy-1,2-didehydrocrinan-11-ol [ACD/IUPAC Name]
(3β,11S,19α)-3,7-Diméthoxy-1,2-didéhydrocrinan-11-ol [French] [ACD/IUPAC Name]
3H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridin-12-ol, 4,4a-dihydro-3,7-dimethoxy-, (3R,4aR,11bS,12S)- [ACD/Index Name]
Ambellin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 504.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 258.7±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.39
ACD/KOC (pH 5.5): 49.90
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.94
ACD/KOC (pH 7.4): 123.85
Polar Surface Area: 60 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 233.7±5.0 cm3

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