ChemSpider 2D Image | (3beta,12beta,14beta,17alpha,20R)-3,8,14,17-Tetrahydroxy-12-{[(2E)-3-phenyl-2-propenoyl]oxy}pregn-5-en-20-yl nicotinate | C36H43NO8

(3β,12β,14β,17α,20R)-3,8,14,17-Tetrahydroxy-12-{[(2E)-3-phenyl-2-propenoyl]oxy}pregn-5-en-20-yl nicotinate

  • Molecular FormulaC36H43NO8
  • Average mass617.729 Da
  • Monoisotopic mass617.298889 Da
  • ChemSpider ID10264331
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β,12β,14β,17α,20R)-3,8,14,17-Tetrahydroxy-12-{[(2E)-3-phenyl-2-propenoyl]oxy}pregn-5-en-20-yl nicotinate [ACD/IUPAC Name]
(3β,12β,14β,17α,20R)-3,8,14,17-Tetrahydroxy-12-{[(2E)-3-phenyl-2-propenoyl]oxy}pregn-5-en-20-yl-nicotinat [German] [ACD/IUPAC Name]
(3β,12β,14β,17α,20R)-3,8,14,17-Tetrahydroxy-12-{[(2E)-3-phenylprop-2-enoyl]oxy}pregn-5-en-20-yl nicotinate
(3β,12β,14β,17α,20R)-3,8,14,17-tetrahydroxy-12-{[(2E)-3-phenylprop-2-enoyl]oxy}pregn-5-en-20-yl pyridine-3-carboxylate
3-Pyridinecarboxylic acid, (3β,12β,14β,17α,20R)-3,8,14,17-tetrahydroxy-12-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]pregn-5-en-20-yl ester [ACD/Index Name]
Nicotinate de (3β,12β,14β,17α,20R)-3,8,14,17-tétrahydroxy-12-{[(2E)-3-phényl-2-propenoyl]oxy}prégn-5-én-20-yle [French] [ACD/IUPAC Name]
41060-37-1 [RN]
gagaminine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 749.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 406.9±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 166.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1861.74
ACD/KOC (pH 5.5): 7615.88
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1868.96
ACD/KOC (pH 7.4): 7645.42
Polar Surface Area: 146 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 458.6±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement