ChemSpider 2D Image | (3beta,12beta,14beta,17alpha)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-3-yl 6-methoxynicotinate | C35H47NO9

(3β,12β,14β,17α)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-3-yl 6-methoxynicotinate

  • Molecular FormulaC35H47NO9
  • Average mass625.749 Da
  • Monoisotopic mass625.325073 Da
  • ChemSpider ID28532479

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,12β,14β,17α)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-3-yl 6-methoxynicotinate [ACD/IUPAC Name]
(3β,12β,14β,17α)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-3-yl-6-methoxynicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 6-methoxy-, (3β,12β,14β,17α)-12-[[(2E)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-3-yl ester [ACD/Index Name]
6-Méthoxynicotinate de (3β,12β,14β,17α)-12-{[(2E)-3,4-diméthyl-2-pentenoyl]oxy}-8,14,17-trihydroxy-20-oxoprégn-5-én-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 713.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 385.2±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 164.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5520.34
ACD/KOC (pH 5.5): 16599.09
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5520.46
ACD/KOC (pH 7.4): 16599.41
Polar Surface Area: 152 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 485.6±5.0 cm3

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