ChemSpider 2D Image | (3beta,12beta,14beta,17alpha)-8,14,17-Trihydroxy-3-(2-methoxyacetoxy)-20-oxopregn-5-en-12-yl (2E)-3,4-dimethyl-2-pentenoate | C31H46O9

(3β,12β,14β,17α)-8,14,17-Trihydroxy-3-(2-methoxyacetoxy)-20-oxopregn-5-en-12-yl (2E)-3,4-dimethyl-2-pentenoate

  • Molecular FormulaC31H46O9
  • Average mass562.692 Da
  • Monoisotopic mass562.314209 Da
  • ChemSpider ID28508332

  • 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

(2E)-3,4-Diméthyl-2-penténoate de (3β,12β,14β,17α)-8,14,17-trihydroxy-3-(2-méthoxyacétoxy)-20-oxoprégn-5-én-12-yle [French] [ACD/IUPAC Name]
(3β,12β,14β,17α)-8,14,17-Trihydroxy-3-(2-methoxyacetoxy)-20-oxopregn-5-en-12-yl (2E)-3,4-dimethyl-2-pentenoate [ACD/IUPAC Name]
(3β,12β,14β,17α)-8,14,17-Trihydroxy-3-(2-methoxyacetoxy)-20-oxopregn-5-en-12-yl-(2E)-3,4-dimethyl-2-pentenoat [German] [ACD/IUPAC Name]
2-Pentenoic acid, 3,4-dimethyl-, (3β,12β,14β,17α)-8,14,17-trihydroxy-3-[(2-methoxyacetyl)oxy]-20-oxopregn-5-en-12-yl ester, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 661.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.4±6.0 kJ/mol
Flash Point: 205.3±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 146.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1054.79
ACD/KOC (pH 5.5): 5076.71
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1054.75
ACD/KOC (pH 7.4): 5076.51
Polar Surface Area: 140 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 451.2±5.0 cm3

Click to predict properties on the Chemicalize site


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