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 3-methoxy-1,2-oxazole-5-carboxylate | C33H45NO10

(3β,12β,14β,17α)-12-{[(2E)-3,4-Dimethyl-2-pentenoyl]oxy}-8,14,17-trihydroxy-20-oxopregn-5-en-3-yl 3-methoxy-1,2-oxazole-5-carboxylate

  • Molecular FormulaC33H45NO10
  • Average mass615.711 Da
  • Monoisotopic mass615.304321 Da
  • ChemSpider ID28516810

  • 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 3-methoxy-1,2-oxazole-5-carboxylate [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-3-methoxy-1,2-oxazol-5-carboxylat [German] [ACD/IUPAC Name]
3-Méthoxy-1,2-oxazole-5-carboxylate 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]
5-Isoxazolecarboxylic acid, 3-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]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 721.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.3±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 157.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1229.22
ACD/KOC (pH 5.5): 5664.43
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1229.17
ACD/KOC (pH 7.4): 5664.21
Polar Surface Area: 166 Å2
Polarizability: 62.3±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 468.2±5.0 cm3

Click to predict properties on the Chemicalize site


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