ChemSpider 2D Image | (2S,4R,9beta,16beta,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate | C32H46O8

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

  • Molecular FormulaC32H46O8
  • Average mass558.703 Da
  • Monoisotopic mass558.319275 Da
  • ChemSpider ID4531910

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,4R,9β,16β,23E)-2,16,20-Trihydroxy-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,16β,23E)-2,16,20-Trihydroxy-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,16β,23E)-2,16,20-trihydroxy-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-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (2β,9β,10α,16β,17β)- [ACD/Index Name]
16-Epicucurbitacin B
CUCURBITACIN B, 16-EPI- B814861K312

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC350002 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 699.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 218.8±25.0 °C
Index of Refraction: 1.568
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 132.03
ACD/KOC (pH 5.5): 1147.04
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 132.03
ACD/KOC (pH 7.4): 1147.03
Polar Surface Area: 138 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 453.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement