ChemSpider 2D Image | (2S,4R,9beta,16alpha,20S,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,11,22-trione | C30H44O7

(2S,4R,9β,16α,20S,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,11,22-trione

  • Molecular FormulaC30H44O7
  • Average mass516.666 Da
  • Monoisotopic mass516.308716 Da
  • ChemSpider ID8919781

  • 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,16α,20S,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-dien-1,11,22-trion [German] [ACD/IUPAC Name]
(2S,4R,9β,16α,20S,23E)-2,16,20,25-Tetrahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-1,11,22-trione [ACD/IUPAC Name]
(2S,4R,9β,16α,20S,23E)-2,16,20,25-Tétrahydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholesta-5,23-diène-1,11,22-trione [French] [ACD/IUPAC Name]
Estr-5-ene-3,11-dione, 17-[(1S,3E)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (2β,9β,10α,16α,17β)- [ACD/Index Name]
(1R,2R,4S,10S,11S,13R,14R,15R)-14-[(2S,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,17-dione
Cucurbitacin D [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.7±6.0 kJ/mol
Flash Point: 381.4±28.0 °C
Index of Refraction: 1.582
Molar Refractivity: 138.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.00
ACD/KOC (pH 5.5): 479.17
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.00
ACD/KOC (pH 7.4): 479.17
Polar Surface Area: 132 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 415.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement