ChemSpider 2D Image | (2S,4R,9beta,20S,23E)-2,20-Dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate | C32H46O7

(2S,4R,9β,20S,23E)-2,20-Dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate

  • Molecular FormulaC32H46O7
  • Average mass542.703 Da
  • Monoisotopic mass542.324341 Da
  • ChemSpider ID23339114

  • 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

(2S,4R,9β,20S,23E)-2,20-Dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate [ACD/IUPAC Name]
(2S,4R,9β,20S,23E)-2,20-Dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,4R,9β,20S,23E)-2,20-dihydroxy-9,10,14-triméthyl-1,11,22-trioxo-4,9-cyclo-9,10-sécocholesta-5,23-dién-25-yle [French] [ACD/IUPAC Name]
Estr-5-ene-3,11-dione, 17-[(1S,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-hydroxy-4,4,9,14-tetramethyl-, (2β,9β,10α,17β)- [ACD/Index Name]
16-deoxycucurbitacin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503027/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 208.0±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 146.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 812.40
ACD/KOC (pH 5.5): 4211.27
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 812.39
ACD/KOC (pH 7.4): 4211.22
Polar Surface Area: 118 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 455.5±5.0 cm3

Click to predict properties on the Chemicalize site


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