ChemSpider 2D Image | (4R,7S,9beta,16alpha,23E)-2,7,16,20-Tetrahydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate | C32H44O9

(4R,7S,9β,16α,23E)-2,7,16,20-Tetrahydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate

  • Molecular FormulaC32H44O9
  • Average mass572.686 Da
  • Monoisotopic mass572.298523 Da
  • ChemSpider ID17344378

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4R,7S,9β,16α,23E)-2,7,16,20-Tetrahydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate [ACD/IUPAC Name]
(4R,7S,9β,16α,23E)-2,7,16,20-Tetrahydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (4R,7S,9β,16α,23E)-2,7,16,20-tétrahydroxy-9,10,14-triméthyl-1,11,22-trioxo-4,9-cyclo-9,10-sécocholesta-2,5,23-trién-25-yle [French] [ACD/IUPAC Name]
Estra-1,5-diene-3,11-dione, 17-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,7,16-trihydroxy-4,4,9,14-tetramethyl-, (7β,9β,10α,16α,17β)- [ACD/Index Name]
bacobitacin A

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±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.4±6.0 kJ/mol
Flash Point: 236.4±26.4 °C
Index of Refraction: 1.589
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.59
ACD/KOC (pH 5.5): 466.56
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 34.30
ACD/KOC (pH 7.4): 425.68
Polar Surface Area: 158 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 443.7±5.0 cm3

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