ChemSpider 2D Image | (3beta,12beta,14beta,17alpha)-8,14,17-Trihydroxy-3-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}-20-oxopregn-5-en-12-yl (2E)-3,4-dimethyl-2-pentenoate | C38H50O9

(3β,12β,14β,17α)-8,14,17-Trihydroxy-3-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}-20-oxopregn-5-en-12-yl (2E)-3,4-dimethyl-2-pentenoate

  • Molecular FormulaC38H50O9
  • Average mass650.798 Da
  • Monoisotopic mass650.345459 Da
  • ChemSpider ID28528643

  • 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-{[(2E)-3-(4-méthoxyphényl)-2-propenoyl]oxy}-20-oxoprégn-5-én-12-yle [French] [ACD/IUPAC Name]
(3β,12β,14β,17α)-8,14,17-Trihydroxy-3-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}-20-oxopregn-5-en-12-yl (2E)-3,4-dimethyl-2-pentenoate [ACD/IUPAC Name]
(3β,12β,14β,17α)-8,14,17-Trihydroxy-3-{[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}-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-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]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: 1.3±0.1 g/cm3
Boiling Point: 747.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 225.4±26.4 °C
Index of Refraction: 1.595
Molar Refractivity: 176.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15516.68
ACD/KOC (pH 5.5): 34782.54
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15516.07
ACD/KOC (pH 7.4): 34781.17
Polar Surface Area: 140 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 518.1±5.0 cm3

Click to predict properties on the Chemicalize site


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